(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C20H33O3P — CID 122485179

IUPAC(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O)CC[C@@]2(COP)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H33O3P/c1-18(22)9-10-20(12-23-24)13(11-18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)20/h13-16,22H,3-12,24H2,1-2H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyONGNCNGXRCFMFM-XOJCLWECSA-N
MW352.46 g/mol
LogP4.14
Rot. Bonds2

About (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 122485179) has the molecular formula C20H33O3P and a molecular weight of 352.46 g/mol. Its IUPAC name is (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID122485179
Molecular FormulaC20H33O3P
Molecular Weight352.46 g/mol
Exact Mass352.22
IUPAC Name(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O)CC[C@@]2(COP)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H33O3P/c1-18(22)9-10-20(12-23-24)13(11-18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)20/h13-16,22H,3-12,24H2,1-2H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyONGNCNGXRCFMFM-XOJCLWECSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123795725
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(5R,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 170228799
(3R,5R,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452673
(5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 130378610
(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 142612869
(3S,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346935
(3R,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346915
(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 118618542
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 122485179) is (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@@]1(O)CC[C@@]2(COP)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ONGNCNGXRCFMFM-XOJCLWECSA-N. The full InChI is InChI=1S/C20H33O3P/c1-18(22)9-10-20(12-23-24)13(11-18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)20/h13-16,22H,3-12,24H2,1-2H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 352.46 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 122485179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).