9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one

C22H30O3 — CID 143213226

IUPAC9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
SMILESCC(C)=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13
InChIInChI=1S/C19H24O2.C3H6O/c1-18-7-6-13(20)8-11(18)2-4-14-15-5-3-12-9-19(12,15)10-16(21)17(14)18;1-3(2)4/h6-8,12,14-17,21H,2-5,9-10H2,1H3;1-2H3
InChIKeySMNDDGFVEAANOY-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.86
Rot. Bonds

About 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one

9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one (PubChem CID 143213226) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one.

Molecular Properties

Compound Name9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
PubChem CID143213226
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
SMILESCC(C)=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13
InChIInChI=1S/C19H24O2.C3H6O/c1-18-7-6-13(20)8-11(18)2-4-14-15-5-3-12-9-19(12,15)10-16(21)17(14)18;1-3(2)4/h6-8,12,14-17,21H,2-5,9-10H2,1H3;1-2H3
InChIKeySMNDDGFVEAANOY-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one with MolForge

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Related Compounds

acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-diene-8,16-dione
CID 12044304
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one?
The IUPAC name of 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one (CID 143213226) is 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one.
What is the SMILES notation for 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one?
The canonical SMILES for 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one is CC(C)=O.CC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13.
What is the InChIKey of 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one?
The InChIKey is SMNDDGFVEAANOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C3H6O/c1-18-7-6-13(20)8-11(18)2-4-14-15-5-3-12-9-19(12,15)10-16(21)17(14)18;1-3(2)4/h6-8,12,14-17,21H,2-5,9-10H2,1H3;1-2H3.
What are the key properties of 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one?
9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one has a molecular weight of 342.48 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one is sourced from PubChem (CID 143213226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).