[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

C28H36O9 — CID 91885223

IUPAC[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
SMILESCC(=O)O[C@@]1(O)CC[C@]2(O)C3(O)CC=C4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C
InChIInChI=1S/C28H36O9/c1-16(29)37-28(35)13-12-27(34)25(28,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-26(21,27)33/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21?,22+,24-,25-,26?,27+,28-/m0/s1
InChIKeyWFGPPLIZIDAUNQ-PKVBJIJESA-N
MW516.59 g/mol
LogP2.33
Rot. Bonds3

About [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate (PubChem CID 91885223) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
PubChem CID91885223
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
SMILESCC(=O)O[C@@]1(O)CC[C@]2(O)C3(O)CC=C4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C
InChIInChI=1S/C28H36O9/c1-16(29)37-28(35)13-12-27(34)25(28,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-26(21,27)33/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21?,22+,24-,25-,26?,27+,28-/m0/s1
InChIKeyWFGPPLIZIDAUNQ-PKVBJIJESA-N
XLogP2.33
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate with MolForge

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Related Compounds

[(3S,8S,9S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
CID 162991275
[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 11145125
[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 162999380
[(3S,8R,9S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6S)-5-[(2S,4S,5R,6S)-5-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
CID 124918925
[(3S,8R,9S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6S)-5-[(2S,4S,5R,6S)-5-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
CID 124918924
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
CID 46844694
[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
CID 162946258
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 71594233
[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 163002473
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162916623
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 10007849
[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
CID 5260006

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate?
The IUPAC name of [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate (CID 91885223) is [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate?
The canonical SMILES for [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate is CC(=O)O[C@@]1(O)CC[C@]2(O)C3(O)CC=C4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C.
What is the InChIKey of [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate?
The InChIKey is WFGPPLIZIDAUNQ-PKVBJIJESA-N. The full InChI is InChI=1S/C28H36O9/c1-16(29)37-28(35)13-12-27(34)25(28,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-26(21,27)33/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21?,22+,24-,25-,26?,27+,28-/m0/s1.
What are the key properties of [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate?
[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate has a molecular weight of 516.59 g/mol, XLogP of 2.33, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate is sourced from PubChem (CID 91885223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).