1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

C23H38O2 — CID 175056813

IUPAC1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-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)CC[C@@H]4[C@H]3C[C@H](C)[C@@H]21
InChIInChI=1S/C23H38O2/c1-14-12-21-18-10-11-23(3,25)13-16(18)8-9-19(21)20-7-5-4-6-17(15(2)24)22(14)20/h14,16-22,25H,4-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyYGXLVCJOQORYBI-OBXZNJOKSA-N
MW346.56 g/mol
LogP5.23
Rot. Bonds1

About 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (PubChem CID 175056813) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
PubChem CID175056813
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-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)CC[C@@H]4[C@H]3C[C@H](C)[C@@H]21
InChIInChI=1S/C23H38O2/c1-14-12-21-18-10-11-23(3,25)13-16(18)8-9-19(21)20-7-5-4-6-17(15(2)24)22(14)20/h14,16-22,25H,4-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyYGXLVCJOQORYBI-OBXZNJOKSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone with MolForge

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Related Compounds

(1R,2S,7S,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-N-phenyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 175056880
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123440965
1-[2-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 175061317
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,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
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
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123195003
8-ethyl-2,7-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
CID 123212756
(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-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 147188192

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (CID 175056813) is 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-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)CC[C@@H]4[C@H]3C[C@H](C)[C@@H]21.
What is the InChIKey of 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The InChIKey is YGXLVCJOQORYBI-OBXZNJOKSA-N. The full InChI is InChI=1S/C23H38O2/c1-14-12-21-18-10-11-23(3,25)13-16(18)8-9-19(21)20-7-5-4-6-17(15(2)24)22(14)20/h14,16-22,25H,4-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of 1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone has a molecular weight of 346.56 g/mol, XLogP of 5.23, 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,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone is sourced from PubChem (CID 175056813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).