1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H34O2 — CID 70610899

IUPAC1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(O)[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O2/c1-14(22)16-10-13-21(23)18-8-7-15-6-4-5-11-19(15,2)17(18)9-12-20(16,21)3/h15-18,23H,4-13H2,1-3H3/t15?,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyPNAVREZHFIPZLN-OXPAYIJPSA-N
MW318.50 g/mol
LogP4.74
Rot. Bonds1

About 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 70610899) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID70610899
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(O)[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O2/c1-14(22)16-10-13-21(23)18-8-7-15-6-4-5-11-19(15,2)17(18)9-12-20(16,21)3/h15-18,23H,4-13H2,1-3H3/t15?,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyPNAVREZHFIPZLN-OXPAYIJPSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 22804265
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70044368
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
(5S,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 67810665
1-[(8R,9S,10S,13S,14S,17S)-10,13,15-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154086120
1-(9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl)ethanone
CID 142622966
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163067446
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 22212681

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 70610899) is 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is PNAVREZHFIPZLN-OXPAYIJPSA-N. The full InChI is InChI=1S/C21H34O2/c1-14(22)16-10-13-21(23)18-8-7-15-6-4-5-11-19(15,2)17(18)9-12-20(16,21)3/h15-18,23H,4-13H2,1-3H3/t15?,16-,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 318.50 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 70610899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).