[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate

C20H24O4 — CID 169439831

IUPAC[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H]3O[C@@H]3[C@]12C
InChIInChI=1S/C20H24O4/c1-10(21)23-16-8-7-15-14-5-3-11-9-12(22)4-6-13(11)17(14)18-19(24-18)20(15,16)2/h9,14-16,18-19H,3-8H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyMZOTWTGGHOAXKP-GJCUDGATSA-N
MW328.41 g/mol
LogP3.11
Rot. Bonds1

About [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate

[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate (PubChem CID 169439831) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate
PubChem CID169439831
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H]3O[C@@H]3[C@]12C
InChIInChI=1S/C20H24O4/c1-10(21)23-16-8-7-15-14-5-3-11-9-12(22)4-6-13(11)17(14)18-19(24-18)20(15,16)2/h9,14-16,18-19H,3-8H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyMZOTWTGGHOAXKP-GJCUDGATSA-N
XLogP3.11
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8S,13S,14R,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7093702
8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate
CID 21138129
11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid
CID 14878647
11,13,17-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 170027256
[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 140580261
(11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10476398
(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 166649080
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 56636676
13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 165146160
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate?
The IUPAC name of [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate (CID 169439831) is [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate.
What is the SMILES notation for [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate?
The canonical SMILES for [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H]3O[C@@H]3[C@]12C.
What is the InChIKey of [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate?
The InChIKey is MZOTWTGGHOAXKP-GJCUDGATSA-N. The full InChI is InChI=1S/C20H24O4/c1-10(21)23-16-8-7-15-14-5-3-11-9-12(22)4-6-13(11)17(14)18-19(24-18)20(15,16)2/h9,14-16,18-19H,3-8H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate?
[(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6S,9S,10S)-5-methyl-15-oxo-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadeca-1(18),13-dien-6-yl] acetate is sourced from PubChem (CID 169439831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).