[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C35H44O6 — CID 162937302

IUPAC[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C35H44O6/c1-22(40-31(37)23-10-6-4-7-11-23)27-17-19-35(39)28-15-14-25-20-26(36)16-18-33(25,2)29(28)21-30(34(27,35)3)41-32(38)24-12-8-5-9-13-24/h4-13,22,25-30,36,39H,14-21H2,1-3H3/t22-,25+,26+,27-,28-,29?,30-,33+,34+,35+/m1/s1
InChIKeyAACCZEYXMKOSEM-ZGEDUIIPSA-N
MW560.73 g/mol
LogP6.20
Rot. Bonds5

About [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 162937302) has the molecular formula C35H44O6 and a molecular weight of 560.73 g/mol. Its IUPAC name is [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID162937302
Molecular FormulaC35H44O6
Molecular Weight560.73 g/mol
Exact Mass560.31
IUPAC Name[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C35H44O6/c1-22(40-31(37)23-10-6-4-7-11-23)27-17-19-35(39)28-15-14-25-20-26(36)16-18-33(25,2)29(28)21-30(34(27,35)3)41-32(38)24-12-8-5-9-13-24/h4-13,22,25-30,36,39H,14-21H2,1-3H3/t22-,25+,26+,27-,28-,29?,30-,33+,34+,35+/m1/s1
InChIKeyAACCZEYXMKOSEM-ZGEDUIIPSA-N
XLogP6.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Related Compounds

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CID 101006998
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 14463035
[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088
1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
CID 163093606
1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
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[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
[17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 123440312
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
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CID 100929737
[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 162937302) is [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is C[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3C[C@@H](OC(=O)c3ccccc3)[C@]12C.
What is the InChIKey of [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is AACCZEYXMKOSEM-ZGEDUIIPSA-N. The full InChI is InChI=1S/C35H44O6/c1-22(40-31(37)23-10-6-4-7-11-23)27-17-19-35(39)28-15-14-25-20-26(36)16-18-33(25,2)29(28)21-30(34(27,35)3)41-32(38)24-12-8-5-9-13-24/h4-13,22,25-30,36,39H,14-21H2,1-3H3/t22-,25+,26+,27-,28-,29?,30-,33+,34+,35+/m1/s1.
What are the key properties of [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
[(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 560.73 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,10S,12R,13S,14S,17S)-17-[(1R)-1-benzoyloxyethyl]-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 162937302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).