[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[1-azanyl-2-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)thian-2-yl]oxy-ethylidene]amino]butyl]carbamate

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[1-azanyl-2-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)thian-2-yl]oxy-ethylidene]amino]butyl]carbamate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[1-amino-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrothiopyran-2-yl]oxy-ethylidene]amino]butyl]carbamate CAS Name: N-[4-[[1-amino-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-thianyl]oxy]ethylidene]amino]butyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[1-amino-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyethylidene]amino]butyl]carbamate Traditional Name: N-[4-[[1-amino-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydrothiopyran-2-yl]oxy-ethylidene]amino]butyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C40H69N3O7S MolecularWeight: 736.05676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCCN=C(COC5C(C(C(C(S5)CO)O)O)O)N)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCCN=C(CO[C@H]5[C@H]([C@H]([C@@H]([C@H](S5)CO)O)O)O)N)C)C

InChI

InChI=1S/C40H69N3O7S/c1-24(2)9-8-10-25(3)29-13-14-30-28-12-11-26-21-27(15-17-39(26,4)31(28)16-18-40(29,30)5)50-38(48)43-20-7-6-19-42-33(41)23-49-37-36(47)35(46)34(45)32(22-44)51-37/h11,24-25,27-32,34-37,44-47H,6-10,12-23H2,1-5H3,(H2,41,42)(H,43,48)/t25-,27+,28+,29-,30+,31+,32-,34-,35+,36+,37-,39+,40-/m1/s1