(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C20H30O2 — CID 141443642

IUPAC(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(CO)CC[C@@H]3[C@@]12C
InChIInChI=1S/C20H30O2/c1-13-10-15(22)11-14-5-6-16-17(19(13,14)2)7-9-20(12-21)8-3-4-18(16)20/h10,14,16-18,21H,3-9,11-12H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1
InChIKeyXIFOUROGMPXPLQ-PYNNRZRQSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds1

About (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 141443642) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID141443642
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(CO)CC[C@@H]3[C@@]12C
InChIInChI=1S/C20H30O2/c1-13-10-15(22)11-14-5-6-16-17(19(13,14)2)7-9-20(12-21)8-3-4-18(16)20/h10,14,16-18,21H,3-9,11-12H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1
InChIKeyXIFOUROGMPXPLQ-PYNNRZRQSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579666
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
CID 134338068
13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77236714
(8S,9S,10S,13R,14S)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 21252246
(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 67518439
(8S,9S,10S,13R,14S,16R)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;sulfuric acid
CID 20848952
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175807099

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 141443642) is (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(CO)CC[C@@H]3[C@@]12C.
What is the InChIKey of (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XIFOUROGMPXPLQ-PYNNRZRQSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-10-15(22)11-14-5-6-16-17(19(13,14)2)7-9-20(12-21)8-3-4-18(16)20/h10,14,16-18,21H,3-9,11-12H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141443642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).