[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate

C27H33NO6 — CID 163080191

IUPAC[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1
InChIInChI=1S/C27H33NO6/c1-25-9-7-18(29)12-17(25)5-6-19-20-8-10-27(33,26(20,2)13-21(30)23(19)25)22(31)15-34-24(32)16-4-3-11-28-14-16/h3-4,11-12,14,19-21,23,30,33H,5-10,13,15H2,1-2H3/t19-,20+,21+,23-,25+,26-,27+/m1/s1
InChIKeyWKLRZGYAAPJBIA-ROXYBNDFSA-N
MW467.56 g/mol
LogP3.04
Rot. Bonds4

About [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate

[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 163080191) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID163080191
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1
InChIInChI=1S/C27H33NO6/c1-25-9-7-18(29)12-17(25)5-6-19-20-8-10-27(33,26(20,2)13-21(30)23(19)25)22(31)15-34-24(32)16-4-3-11-28-14-16/h3-4,11-12,14,19-21,23,30,33H,5-10,13,15H2,1-2H3/t19-,20+,21+,23-,25+,26-,27+/m1/s1
InChIKeyWKLRZGYAAPJBIA-ROXYBNDFSA-N
XLogP3.04
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(diethylaminomethyl)benzoate
CID 14537279
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
CID 99569921
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 57274665
[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
CID 3075804
(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-prop-1-en-2-yloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159561832
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 15159024
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-ethylbutanoate
CID 3435727
[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 96582681
(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139337731
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 163080191) is [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate 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(O)C(=O)COC(=O)c1cccnc1.
What is the InChIKey of [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is WKLRZGYAAPJBIA-ROXYBNDFSA-N. The full InChI is InChI=1S/C27H33NO6/c1-25-9-7-18(29)12-17(25)5-6-19-20-8-10-27(33,26(20,2)13-21(30)23(19)25)22(31)15-34-24(32)16-4-3-11-28-14-16/h3-4,11-12,14,19-21,23,30,33H,5-10,13,15H2,1-2H3/t19-,20+,21+,23-,25+,26-,27+/m1/s1.
What are the key properties of [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 163080191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).