AG0039KJ

224452-66-8 | (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate

AG0039KJ

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CAS Number	224452-66-8
Catalog Number	AG0039KJ(AGN-PC-0QZ1SY)
Chemical Name	(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate
IUPAC Name	[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
InChI	InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1
InChI Key	STZYTFJPGGDRJD-FJJJPKKESA-N
MDL Number	MFCD11045316
Molecular Formula	C30H47NO4S
Molecular Weight	517.7635
SMILES	[H][C@]12CC[C@](C[C@](C1)(SCC(O[C@@]3(C[C@@](C=C)([C@@](O)([C@](C)([C@]45CCC([C@]4([C@]3([C@](C)(CC5)[H])C)[H])=O)[H])[H])C)[H])=O)[H])(N2C)[H]
UNII	4MG6O8991R
Synonyms	Altabax, retapamulin, SB 275833, SB-275833, SB275833, Retapamulin, 224452-66-8, Altabax, Altargo, SB-275833, UNII-4MG6O8991R, SB 275833, 4MG6O8991R, (3as,4r,5s,6s,8r,9r,9ar,10r)-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-6-Vinyldecahydro-3a,9-Propanocyclopenta[8]annulen-8-Yl {[(3-Exo)-8-Methyl-8-Azabicyclo[3.2.1]oct-3-Yl]thio}acetate, Retapamulin [USAN:INN:BAN], Altabax (Glaxo), CHEMBL1658, SCHEMBL365459, C30H47NO4S, ZINC3931840, AN-607, CR0022, MFCD11045316, s4056, AKOS016008865, AKOS030485971, ZINC100013500, ZINC103660515, CS-0618, DB01256, MP-0763, RL02708, NCGC00386248-01, AS-11455, BC677692, HY-17010, ST24025747, AB01566905_01, 452R668, BRD-K33082088-001-03-3, (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0;{1,8}]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate, (3aS,4R,5S,6S,8R,9R,9aR,10R)-2-(exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ylsulfanyl)acetic acid 5-hydroxy-4,6,9,10-tetraMethyl-1-oxo-6-vinylperhydro-3a,9-propanocyclopentacycloocten-8-yl ester (RETAPAMULIN), (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate, Acetic acid, 2-[[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, retpamulin, Mutilin, Retapamulin [USAN:INN], SB275833, CID6918462, B2019, mutilin 14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-ylsulfanyl)acetate, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta(8)annulen-8-yl (((1R,3s,5S)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)sulfanyl)acetate, Acetic acid, (((3-exo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)thio)-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, G34,

Complexity	895
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	517.323g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	517.769g/mol
Monoisotopic Mass	517.323g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	92.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number