[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate

C29H34O6 — CID 70468907

IUPAC[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC1C[C@@H]2[C@H](C(O)C[C@@]3(C)[C@H]2CC[C@]3(OC(=O)c2ccccc2)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H34O6/c1-17-13-20-21-10-12-29(24(33)16-30,35-26(34)18-7-5-4-6-8-18)28(21,3)15-23(32)25(20)27(2)11-9-19(31)14-22(17)27/h4-9,11,14,17,20-21,23,25,30,32H,10,12-13,15-16H2,1-3H3/t17?,20-,21-,23?,25+,27-,28-,29-/m0/s1
InChIKeyCDWNMQSZLYVEKK-IOMKFFRUSA-N
MW478.59 g/mol
LogP3.67
Rot. Bonds4

About [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 70468907) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID70468907
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC1C[C@@H]2[C@H](C(O)C[C@@]3(C)[C@H]2CC[C@]3(OC(=O)c2ccccc2)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H34O6/c1-17-13-20-21-10-12-29(24(33)16-30,35-26(34)18-7-5-4-6-8-18)28(21,3)15-23(32)25(20)27(2)11-9-19(31)14-22(17)27/h4-9,11,14,17,20-21,23,25,30,32H,10,12-13,15-16H2,1-3H3/t17?,20-,21-,23?,25+,27-,28-,29-/m0/s1
InChIKeyCDWNMQSZLYVEKK-IOMKFFRUSA-N
XLogP3.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70550264
sodium;(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;acetate
CID 174833572
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70469568
(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 59810730
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70468875
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propyl acetate
CID 175474894
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-phenylacetate
CID 15292945
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 70476301

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 70468907) is [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate is CC1C[C@@H]2[C@H](C(O)C[C@@]3(C)[C@H]2CC[C@]3(OC(=O)c2ccccc2)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is CDWNMQSZLYVEKK-IOMKFFRUSA-N. The full InChI is InChI=1S/C29H34O6/c1-17-13-20-21-10-12-29(24(33)16-30,35-26(34)18-7-5-4-6-8-18)28(21,3)15-23(32)25(20)27(2)11-9-19(31)14-22(17)27/h4-9,11,14,17,20-21,23,25,30,32H,10,12-13,15-16H2,1-3H3/t17?,20-,21-,23?,25+,27-,28-,29-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 478.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 70468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).