(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

C21H28O3 — CID 86738157

IUPAC(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18-19(24-18)21(12,3)16(13)8-9-20(14,15)2/h4-5,10-11,13-16,18-19,22H,6-9H2,1-3H3/t11-,13+,14-,15+,16+,18+,19+,20-,21+/m1/s1
InChIKeyUCOVXACYVTUFJX-PPLRNYJISA-N
MW328.45 g/mol
LogP3.28
Rot. Bonds1

About (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (PubChem CID 86738157) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.

Molecular Properties

Compound Name(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
PubChem CID86738157
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18-19(24-18)21(12,3)16(13)8-9-20(14,15)2/h4-5,10-11,13-16,18-19,22H,6-9H2,1-3H3/t11-,13+,14-,15+,16+,18+,19+,20-,21+/m1/s1
InChIKeyUCOVXACYVTUFJX-PPLRNYJISA-N
XLogP3.28
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[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

(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one
CID 139715126
(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 145476874
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 177490369
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177422500
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
CID 73190077
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312726
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The IUPAC name of (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (CID 86738157) is (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.
What is the SMILES notation for (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The canonical SMILES for (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The InChIKey is UCOVXACYVTUFJX-PPLRNYJISA-N. The full InChI is InChI=1S/C21H28O3/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18-19(24-18)21(12,3)16(13)8-9-20(14,15)2/h4-5,10-11,13-16,18-19,22H,6-9H2,1-3H3/t11-,13+,14-,15+,16+,18+,19+,20-,21+/m1/s1.
What are the key properties of (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one has a molecular weight of 328.45 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is sourced from PubChem (CID 86738157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).