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

C21H28O6 — CID 70386478

IUPAC2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(O)(O)C(=O)O
InChIInChI=1S/C21H28O6/c1-18-8-5-13(22)11-12(18)3-4-14-15(18)6-9-19(2)16(14)7-10-20(19,25)21(26,27)17(23)24/h5,8,11,14-16,25-27H,3-4,6-7,9-10H2,1-2H3,(H,23,24)/t14-,15+,16+,18+,19+,20-/m1/s1
InChIKeyRVXNHPQXRZZNGF-XSBFNCLBSA-N
MW376.45 g/mol
LogP1.79
Rot. Bonds2

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

2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 70386478) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID70386478
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(O)(O)C(=O)O
InChIInChI=1S/C21H28O6/c1-18-8-5-13(22)11-12(18)3-4-14-15(18)6-9-19(2)16(14)7-10-20(19,25)21(26,27)17(23)24/h5,8,11,14-16,25-27H,3-4,6-7,9-10H2,1-2H3,(H,23,24)/t14-,15+,16+,18+,19+,20-/m1/s1
InChIKeyRVXNHPQXRZZNGF-XSBFNCLBSA-N
XLogP1.79
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
17-but-3-enyl-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 165145203
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56634248
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 70386478) is 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is RVXNHPQXRZZNGF-XSBFNCLBSA-N. The full InChI is InChI=1S/C21H28O6/c1-18-8-5-13(22)11-12(18)3-4-14-15(18)6-9-19(2)16(14)7-10-20(19,25)21(26,27)17(23)24/h5,8,11,14-16,25-27H,3-4,6-7,9-10H2,1-2H3,(H,23,24)/t14-,15+,16+,18+,19+,20-/m1/s1.
What are the key properties of 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 376.45 g/mol, XLogP of 1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 70386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).