[2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-13-methyl-5,14-bis(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2-chloranylethanoate

Systemtic Name: [2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-13-methyl-5,14-bis(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2-chloranylethanoate Openeye Name: [2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetoxy-10-(acetoxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-chloroacetate CAS Name: 2-chloroacetic acid [2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate Traditional Name: 2-chloroacetic acid [2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetoxy-10-(acetoxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C27H39ClO9 MolecularWeight: 543.04616

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC12CCC(CC1(CCC3C2CCC4(C3(CCC4C(=O)COC(=O)CCl)O)C)O)OC(=O)C

Isomeric SMILES

CC(=O)OC[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C(=O)COC(=O)CCl)O)C)O)OC(=O)C

InChI

InChI=1S/C27H39ClO9/c1-16(29)36-15-25-9-4-18(37-17(2)30)12-26(25,33)10-6-20-19(25)5-8-24(3)21(7-11-27(20,24)34)22(31)14-35-23(32)13-28/h18-21,33-34H,4-15H2,1-3H3/t18-,19-,20+,21-,24+,25-,26-,27-/m0/s1