(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one

C21H30O2 — CID 69133043

IUPAC(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
SMILESCCC1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15-,16+,17+,18+,20-,21+/m1/s1
InChIKeyBLPDIVDSXLLVGC-QPNVGHEYSA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds1

About (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one

(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one (PubChem CID 69133043) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
PubChem CID69133043
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
SMILESCCC1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15-,16+,17+,18+,20-,21+/m1/s1
InChIKeyBLPDIVDSXLLVGC-QPNVGHEYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
CID 174400423
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 141169648
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10248168
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-2-ylmethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123165259
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The IUPAC name of (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one (CID 69133043) is (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The canonical SMILES for (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one is CCC1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The InChIKey is BLPDIVDSXLLVGC-QPNVGHEYSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15-,16+,17+,18+,20-,21+/m1/s1.
What are the key properties of (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one has a molecular weight of 314.47 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 69133043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).