1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

C23H38O2 — CID 163825803

IUPAC1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
SMILESCC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O2/c1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3/h16-21,25H,4-14H2,1-3H3/t16-,17?,18-,19-,20+,21+,22-,23-/m1/s1
InChIKeyNZJRJBNGVNWHCJ-XDAUOFAPSA-N
MW346.56 g/mol
LogP5.38
Rot. Bonds1

About 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (PubChem CID 163825803) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
PubChem CID163825803
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
SMILESCC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O2/c1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3/h16-21,25H,4-14H2,1-3H3/t16-,17?,18-,19-,20+,21+,22-,23-/m1/s1
InChIKeyNZJRJBNGVNWHCJ-XDAUOFAPSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone with MolForge

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Related Compounds

1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 155436890
CID 167578614
CID 167578614
lithium;magnesium;tripotassium;(4aS,4bR,6aS,7S,10aS,10bR,12aS)-7-acetyl-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-one;1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanone;carbanide;trichloroiron;dichloride;diiodide
CID 167558308
2-cyclohexyl-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158528530
(3R,5R,8R,9R,10S,13S,14S,17S)-N-cyclohexyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134175633
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
azepan-1-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175075

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (CID 163825803) is 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone is CC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The InChIKey is NZJRJBNGVNWHCJ-XDAUOFAPSA-N. The full InChI is InChI=1S/C23H38O2/c1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3/h16-21,25H,4-14H2,1-3H3/t16-,17?,18-,19-,20+,21+,22-,23-/m1/s1.
What are the key properties of 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone has a molecular weight of 346.56 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone is sourced from PubChem (CID 163825803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).