(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

C24H32O4 — CID 59819574

IUPAC(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C5CC5[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H32O4/c1-5-28-24(13(2)25)9-8-17-15-7-6-14-10-19(26)16-11-18(16)23(14,4)21(15)20(27)12-22(17,24)3/h6-7,10,15-18,20-21,27H,5,8-9,11-12H2,1-4H3/t15-,16?,17-,18?,20-,21-,22-,23-,24-/m0/s1
InChIKeyKBTTYRRUHIMRMH-ORQRSYISSA-N
MW384.52 g/mol
LogP3.49
Rot. Bonds3

About (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (PubChem CID 59819574) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.

Molecular Properties

Compound Name(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
PubChem CID59819574
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C5CC5[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H32O4/c1-5-28-24(13(2)25)9-8-17-15-7-6-14-10-19(26)16-11-18(16)23(14,4)21(15)20(27)12-22(17,24)3/h6-7,10,15-18,20-21,27H,5,8-9,11-12H2,1-4H3/t15-,16?,17-,18?,20-,21-,22-,23-,24-/m0/s1
InChIKeyKBTTYRRUHIMRMH-ORQRSYISSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one 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

[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70626625
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate
CID 71056026
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88826996
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 25071453
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-acetyl-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805945
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate
CID 13423626

Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The IUPAC name of (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (CID 59819574) is (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.
What is the SMILES notation for (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The canonical SMILES for (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is CCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C5CC5[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The InChIKey is KBTTYRRUHIMRMH-ORQRSYISSA-N. The full InChI is InChI=1S/C24H32O4/c1-5-28-24(13(2)25)9-8-17-15-7-6-14-10-19(26)16-11-18(16)23(14,4)21(15)20(27)12-22(17,24)3/h6-7,10,15-18,20-21,27H,5,8-9,11-12H2,1-4H3/t15-,16?,17-,18?,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one has a molecular weight of 384.52 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is sourced from PubChem (CID 59819574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).