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

C35H42O9 — CID 162944880

IUPAC[(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@@]3(O)[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C
InChIInChI=1S/C35H42O9/c1-21(43-29(38)22-10-6-4-7-11-22)33(40)16-17-34(41)32(33,3)28(44-30(39)23-12-8-5-9-13-23)20-26-31(2)15-14-25(36)18-24(31)19-27(37)35(26,34)42/h4-13,19,21,25-28,36-37,40-42H,14-18,20H2,1-3H3/t21-,25+,26-,27+,28-,31-,32+,33+,34+,35-/m0/s1
InChIKeyIUXDXOFLHJPUBQ-IWBAVFQLSA-N
MW606.71 g/mol
LogP3.32
Rot. Bonds5

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

[(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 162944880) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID162944880
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name[(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@@]3(O)[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C
InChIInChI=1S/C35H42O9/c1-21(43-29(38)22-10-6-4-7-11-22)33(40)16-17-34(41)32(33,3)28(44-30(39)23-12-8-5-9-13-23)20-26-31(2)15-14-25(36)18-24(31)19-27(37)35(26,34)42/h4-13,19,21,25-28,36-37,40-42H,14-18,20H2,1-3H3/t21-,25+,26-,27+,28-,31-,32+,33+,34+,35-/m0/s1
InChIKeyIUXDXOFLHJPUBQ-IWBAVFQLSA-N
XLogP3.32
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 162944880) is [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@@]3(O)[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@@]21C.
What is the InChIKey of [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is IUXDXOFLHJPUBQ-IWBAVFQLSA-N. The full InChI is InChI=1S/C35H42O9/c1-21(43-29(38)22-10-6-4-7-11-22)33(40)16-17-34(41)32(33,3)28(44-30(39)23-12-8-5-9-13-23)20-26-31(2)15-14-25(36)18-24(31)19-27(37)35(26,34)42/h4-13,19,21,25-28,36-37,40-42H,14-18,20H2,1-3H3/t21-,25+,26-,27+,28-,31-,32+,33+,34+,35-/m0/s1.
What are the key properties of [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
[(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 606.71 g/mol, XLogP of 3.32, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 162944880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).