(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Systemtic Name: (3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one Openeye Name: (3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one CAS Name: (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one IUPAC Name: (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one Traditional Name: (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-13-methyl-10-methylol-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one Formula: C28H44O3 MolecularWeight: 428.64716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)CO)C

Isomeric SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)CO)C

InChI

InChI=1S/C28H44O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-24,26,29-30H,3,6-14,16H2,1-2,4-5H3/t19-,21+,22-,23+,24+,26+,27-,28-/m1/s1