(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

C29H40O7 — CID 154292859

IUPAC(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1(OC(=O)O[C@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C29H40O7/c1-16-7-5-6-8-23(16)35-26(34)36-29(25(32)33)17(2)13-22-20-10-9-18-14-19(30)15-24(31)28(18,4)21(20)11-12-27(22,29)3/h14-17,20-23,30H,5-13H2,1-4H3,(H,32,33)/t16-,17?,20-,21+,22+,23+,27+,28+,29?/m1/s1
InChIKeyMRXWBFZGLHMIKG-XNTFUQOPSA-N
MW500.63 g/mol
LogP5.98
Rot. Bonds3

About (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 154292859) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID154292859
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1(OC(=O)O[C@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C29H40O7/c1-16-7-5-6-8-23(16)35-26(34)36-29(25(32)33)17(2)13-22-20-10-9-18-14-19(30)15-24(31)28(18,4)21(20)11-12-27(22,29)3/h14-17,20-23,30H,5-13H2,1-4H3,(H,32,33)/t16-,17?,20-,21+,22+,23+,27+,28+,29?/m1/s1
InChIKeyMRXWBFZGLHMIKG-XNTFUQOPSA-N
XLogP5.98
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
CID 70557029
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 71194194
(6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 143461970
[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 68901930
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70558401
[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
CID 70235671
(8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67426536
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 18719675
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate
CID 142928137

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 154292859) is (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is CC1C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1(OC(=O)O[C@H]1CCCC[C@H]1C)C(=O)O.
What is the InChIKey of (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is MRXWBFZGLHMIKG-XNTFUQOPSA-N. The full InChI is InChI=1S/C29H40O7/c1-16-7-5-6-8-23(16)35-26(34)36-29(25(32)33)17(2)13-22-20-10-9-18-14-19(30)15-24(31)28(18,4)21(20)11-12-27(22,29)3/h14-17,20-23,30H,5-13H2,1-4H3,(H,32,33)/t16-,17?,20-,21+,22+,23+,27+,28+,29?/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 500.63 g/mol, XLogP of 5.98, 3 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)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 154292859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).