AG0015BN

121584-18-7 | Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine-

AG0015BN

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CAS Number	121584-18-7
Catalog Number	AG0015BN(AGN-PC-0PFOUS)
Chemical Name	Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine-
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
InChI	InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1
InChI Key	YJDYDFNKCBANTM-QCWCSKBGSA-N
MDL Number	MFCD00907207
Molecular Formula	C63H111N11O12
Molecular Weight	1214.6219
SMILES	O=C([C@H](C(C)C)N(C)C([C@H](CC(C)C)N(C)C([C@H](CC(C)C)N(C)C([C@@H](C)NC([C@H](C)NC([C@H](CC(C)C)N(C)C([C@H](C(C)C)NC([C@H](CC(C)C)N(C)C(CN(C)C([C@H](C(C)C)N1)=O)=O)=O)=O)=O)=O)=O)=O)=O)N(C)[C@@H](C([C@H](C)C/C=C/C)=O)C1=O
UNII	Q7ZP55KF3X
Synonyms	3'-keto-Bmt(1)-Val(2)-cyclosporin A, PSC 833, PSC-833, PSC833, SDZ PSC 833, SDZ-PSC-833, valspodar, Valspodar, 121584-18-7, Amdray, PSC-833, Sdz psc 833, Sdz-psc-833, Psc 833, PSC833, 3'-Keto-bmt(1)-val(2)-cyclosporin A, UNII-Q7ZP55KF3X, Q7ZP55KF3X, CHEBI:8985, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, Amdray (TN), Valspodar (USAN/INN), Valspodar [USAN:INN:BAN], C63H111N11O12, Valspodar(PSC833), PSC833(Valspodar)/, AC1NQZ8I, PSC-833(Valspodar)/, Valspodar; (PSC-833, SCHEMBL17879, CHEMBL1086218, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, EX-A2242, ABP000726, BDBM50390978, MFCD00907207, AKOS024457945, CS-1074, DB11869, PSC 833;PSC-833;PSC833, AN-32863, AS-35155, BC638767, HY-17384, SC-47431, B5915, X5944, C11213, D06277, 775C962, SR-01000872585, J-004540, J-525155, Q-100733, SR-01000872585-1, decaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone, Cyclosporin D, 6-((2S,4R,6E)-4-methyl-2-methylamino)-3-oxo-6-octenoic acid)-, Cyclosporin D, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-((R,E)-2-methylhex-4-enoyl)-1,4,7,10,13,16,19,22,25,28,31-un, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-((R,E)-2-methylhex-4-enoyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone, Cyclo(((2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoyl)-L-valyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl), Cyclosporin A, 6-((R-(E))-6,7-didehydro-N,4-dimethyl-3-oxo-L-2-aminooctanoic acid)-7-L-valine-, Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine-, Cyclosporin D, Cyclosporin A der., Valspodar [USAN:INN], Tick anticoagulant peptide, D09TGX, D0I0ON, D0V8LG, SDZ-PSC 833, UNII-IAB946LF8U, IAB946LF8U, Tick anticoagulant peptide (TAP), CID5281884, C63-H111-N11-O12, A3905, 63775-96-2, A11080, C070272, 6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoic Acid]-7-L-valine-cyclosporin A, 6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoic acid]cyclosporin D, 99-66-1,

Complexity	2410
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	1
Exact Mass	1213.841g/mol
Formal Charge	0
Heavy Atom Count	86
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	1214.646g/mol
Monoisotopic Mass	1213.841g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	276A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number