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

C21H28O3 — CID 143213222

IUPACacetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13.CC=O
InChIInChI=1S/C19H24O2.C2H4O/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;1-2-3/h6-8,12,14-17,21H,2-5,9-10H2,1H3;2H,1H3
InChIKeyDOUKCGUKXYBDFI-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.47
Rot. Bonds

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

acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (PubChem CID 143213222) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.

Molecular Properties

Compound Nameacetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
PubChem CID143213222
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameacetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13.CC=O
InChIInChI=1S/C19H24O2.C2H4O/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;1-2-3/h6-8,12,14-17,21H,2-5,9-10H2,1H3;2H,1H3
InChIKeyDOUKCGUKXYBDFI-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
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
(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
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185
(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
(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
(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
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
(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
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134
(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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The IUPAC name of acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (CID 143213222) is acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.
What is the SMILES notation for acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The canonical SMILES for acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC23CC2CCC13.CC=O.
What is the InChIKey of acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The InChIKey is DOUKCGUKXYBDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C2H4O/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;1-2-3/h6-8,12,14-17,21H,2-5,9-10H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one has a molecular weight of 328.45 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is sourced from PubChem (CID 143213222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).