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

C27H38O7 — CID 18644035

IUPAC(8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C27H38O7/c1-25-12-10-17(28)14-16(25)8-9-19-20-11-13-27(23(30)31,26(20,2)15-21(29)22(19)25)34-24(32)33-18-6-4-3-5-7-18/h14,18-22,29H,3-13,15H2,1-2H3,(H,30,31)/t19-,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyNQNFFYKWDSDSCE-KSYQKAIDSA-N
MW474.59 g/mol
LogP4.80
Rot. Bonds3

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

(8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 18644035) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID18644035
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C27H38O7/c1-25-12-10-17(28)14-16(25)8-9-19-20-11-13-27(23(30)31,26(20,2)15-21(29)22(19)25)34-24(32)33-18-6-4-3-5-7-18/h14,18-22,29H,3-13,15H2,1-2H3,(H,30,31)/t19-,20-,21-,22+,25-,26-,27-/m0/s1
InChIKeyNQNFFYKWDSDSCE-KSYQKAIDSA-N
XLogP4.80
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 18644058
(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 18643991
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
[(8S,9S,10R,11S,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methoxyacetate
CID 14585162
2-[(8S,9S,10R,11S,13S,14S,17R)-17-butanoyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22799445
fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67120957
methyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67855538
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 14585156
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12881379

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 18644035) is (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)OC1CCCCC1)C(=O)O.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is NQNFFYKWDSDSCE-KSYQKAIDSA-N. The full InChI is InChI=1S/C27H38O7/c1-25-12-10-17(28)14-16(25)8-9-19-20-11-13-27(23(30)31,26(20,2)15-21(29)22(19)25)34-24(32)33-18-6-4-3-5-7-18/h14,18-22,29H,3-13,15H2,1-2H3,(H,30,31)/t19-,20-,21-,22+,25-,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 474.59 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 18644035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).