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

C19H28O — CID 154088667

IUPAC1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@@H]4[C@H]3CC[C@H]12
InChIInChI=1S/C19H28O/c1-12(20)14-8-9-19-16(14)10-11-17-15-5-3-2-4-13(15)6-7-18(17)19/h8,13,15-19H,2-7,9-11H2,1H3/t13?,15-,16+,17+,18+,19+/m0/s1
InChIKeyNQXRPQYCUJLAIM-QBYZOWDCSA-N
MW272.43 g/mol
LogP4.76
Rot. Bonds1

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

1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 154088667) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID154088667
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@@H]4[C@H]3CC[C@H]12
InChIInChI=1S/C19H28O/c1-12(20)14-8-9-19-16(14)10-11-17-15-5-3-2-4-13(15)6-7-18(17)19/h8,13,15-19H,2-7,9-11H2,1H3/t13?,15-,16+,17+,18+,19+/m0/s1
InChIKeyNQXRPQYCUJLAIM-QBYZOWDCSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
CID 90333834
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
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2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-3-ol
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(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-ol
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1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 141412102
3-[2-(2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl)propan-2-yl]-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 91521883
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142828640
3-(2,3,4,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14b-octadecahydro-1H-picen-4a-yl)propanamide
CID 66897528

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 154088667) is 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@@H]4[C@H]3CC[C@H]12.
What is the InChIKey of 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is NQXRPQYCUJLAIM-QBYZOWDCSA-N. The full InChI is InChI=1S/C19H28O/c1-12(20)14-8-9-19-16(14)10-11-17-15-5-3-2-4-13(15)6-7-18(17)19/h8,13,15-19H,2-7,9-11H2,1H3/t13?,15-,16+,17+,18+,19+/m0/s1.
What are the key properties of 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 272.43 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 154088667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).