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

C34H50O4 — CID 91703478

IUPAC[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50O4/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(38-31(36)24-12-7-6-8-13-24)34(37)21-25(35)16-19-33(34,5)29(26)17-18-32(27,28)4/h6-8,12-13,20,22-23,25,27-30,35,37H,9-11,14-19,21H2,1-5H3/t23-,25+,27-,28+,29+,30+,32-,33-,34+/m1/s1
InChIKeyGRCJFXCJVLPHNO-KBVBPOABSA-N
MW522.77 g/mol
LogP7.34
Rot. Bonds7

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

[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate (PubChem CID 91703478) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
PubChem CID91703478
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50O4/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(38-31(36)24-12-7-6-8-13-24)34(37)21-25(35)16-19-33(34,5)29(26)17-18-32(27,28)4/h6-8,12-13,20,22-23,25,27-30,35,37H,9-11,14-19,21H2,1-5H3/t23-,25+,27-,28+,29+,30+,32-,33-,34+/m1/s1
InChIKeyGRCJFXCJVLPHNO-KBVBPOABSA-N
XLogP7.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
(3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 46845956
(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23426122
[3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 4307653
[(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (Z)-octadec-9-enoate
CID 16744822
[(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate
CID 91206685
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 52931308
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 14159791
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581
[(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 102380188
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate?
The IUPAC name of [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate (CID 91703478) is [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate.
What is the SMILES notation for [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate?
The canonical SMILES for [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate?
The InChIKey is GRCJFXCJVLPHNO-KBVBPOABSA-N. The full InChI is InChI=1S/C34H50O4/c1-22(2)10-9-11-23(3)27-14-15-28-26-20-30(38-31(36)24-12-7-6-8-13-24)34(37)21-25(35)16-19-33(34,5)29(26)17-18-32(27,28)4/h6-8,12-13,20,22-23,25,27-30,35,37H,9-11,14-19,21H2,1-5H3/t23-,25+,27-,28+,29+,30+,32-,33-,34+/m1/s1.
What are the key properties of [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate?
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate has a molecular weight of 522.77 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate is sourced from PubChem (CID 91703478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).