AG002711

179463-17-3 | Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, acetate (1:2)

AG002711

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CAS Number	179463-17-3
Catalog Number	AG002711(AGN-PC-0QBLKB)
Chemical Name	Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, acetate (1:2)
EC Number	605-859-0
IUPAC Name	acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
InChI	InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
InChI Key	OGUJBRYAAJYXQP-LLXMLGLCSA-N
MDL Number	MFCD08141839
Molecular Formula	C54H92N10O17
Molecular Weight	1153.3651
SMILES	O=C(O)C.O=C(NC1C(=O)NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)NC(C(=O)N3CCC(O)C3C(=O)NC(NCCN)C(O)C1)C(O)CCN)C(O)C(O)C4=CC=C(O)C=C4)C(O)C)CCCCCCCCC(C)CC(C)CC
Synonyms	Cancidas, caspofungin, caspofungin acetate, Caspofungin MSD, L 743,872, L 743872, L-743,872, L-743872, L743,872, L743872, MK 0991, MK-0991, MK0991, Caspofungin acetate, caspofungin diacetate, Cancidas, 179463-17-3, MK 0991, L 743,872, Cancidas (TN), L 743872, MK0991, L-743872, L-743,872, MK-0991, Caspofungin Acetate [USAN], C52H88N10O15.2C2H4O2, 1)-peptide diacetate salt, SCHEMBL149293, Caspofungin acetate (JAN/USAN), CHEBI:59900, OGUJBRYAAJYXQP-LLXMLGLCSA-N, (4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide, diacetate (salt), 1-((4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)pneumocandin B0, diacetate (salt), Pneumocandin B0, 1-((4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)-, diacetate (salt), C56H96N10O19, AKOS025401982, AC-27763, LS-173700, Y1176, D02501, W-5367, 463C173, (4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate, N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate, Caspofungin, Caspofungin MSD, Caspofungin (Acetate), Cancidas acetate salt, UNII-VUW370O5QE, Caspofungin acetate [USAN:BAN:JAN], ACN-037197, CID6850808, C105417, C52-H88-N10-O15.2C2-H4-O2, L743872, L 743873, L743,872, D000077336, (4R,5S)-5-((2-aminoethyl)amino)-n2-(10,12-dimethyltetradecanoyl)-4-hydroxy-l-ornithyl-l-threonyl-trans-4-hydroxy-l-prolyl-(s)-4-hydroxy-4-(p-hydroxyphenyl)-l-threonyl-threo-3-hydroxy-l-ornithyl-trans-3-hydroxy-l-proline cyclic (1->6) disulfide, 162808-62-0, pneumocandin b0, 1-((4R,5S)-5-((2-aminoethyl)amino)-n2-((10R,12S)-10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-l-ornithine)-5-((3R)-3-hydroxy-l-ornithine)-, Pneumocandin b0, 1-[(4r,5s)-5-[(2-aminoetil)amino]-n2-[(10r,12s)-10,12-dimetil-1-oxotetradecil]-4-hidroxi-l-ornitina]-5-[(3r)-3-hidroxi-l-ornitina]-, acetato (1:2), Tetradecanamide, N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-((2-aminoethyl)amino)-20-((1R)-3-amino-1-hydroxypropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)tetracosahydro-2,11,15-trihyd roxy-6-((1R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacycloheneicosin-9-yl)-10,12-dimethyl-,

Complexity	1930
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Exact Mass	1212.685g/mol
Formal Charge	0
Heavy Atom Count	85
Hydrogen Bond Acceptor Count	22
Hydrogen Bond Donor Count	18
Isotope Atom Count	0
Molecular Weight	1213.435g/mol
Monoisotopic Mass	1212.685g/mol
Rotatable Bond Count	23
Topological Polar Surface Area	487A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number