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2-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

Systemtic Name:2-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
Openeye Name:2-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
CAS Name:2-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]benzoic acid
IUPAC Name:2-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
Traditional Name:2-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
Formula: C28H36O5
MolecularWeight: 452.58244
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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)OC(=O)C5=CC=CC=C5C(=O)O


Isomeric SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)OC(=O)C5=CC=CC=C5C(=O)O


InChI

InChI=1S/C28H36O5/c1-26-13-10-18(33-25(31)20-7-5-4-6-19(20)24(29)30)16-17(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,3)32/h4-8,18,21-23,32H,9-16H2,1-3H3,(H,29,30)/t18-,21+,22-,23-,26-,27-,28-/m0/s1


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