[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate

C21H32O3 — CID 177428448

IUPAC[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C/[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@@H]1C
InChIInChI=1S/C21H32O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,9,14,16,18-20,23H,6-8,10-13H2,1-3H3/b5-4+/t14-,16+,18-,19-,20+,21-/m0/s1
InChIKeyXXEJZIDIXCHDQG-BILADUMVSA-N
MW332.48 g/mol
LogP4.41
Rot. Bonds1

About [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate

[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate (PubChem CID 177428448) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate
PubChem CID177428448
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C/[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@@H]1C
InChIInChI=1S/C21H32O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,9,14,16,18-20,23H,6-8,10-13H2,1-3H3/b5-4+/t14-,16+,18-,19-,20+,21-/m0/s1
InChIKeyXXEJZIDIXCHDQG-BILADUMVSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] 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

[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate
CID 177436316
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906
[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70632674
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 10623359
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752
1-[(3S,8R,9R,10R,13R,14R,16S,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914885
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate?
The IUPAC name of [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate (CID 177428448) is [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate.
What is the SMILES notation for [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate?
The canonical SMILES for [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate is CC(=O)O[C@@H]1C/C=C/[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@@H]1C.
What is the InChIKey of [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate?
The InChIKey is XXEJZIDIXCHDQG-BILADUMVSA-N. The full InChI is InChI=1S/C21H32O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,9,14,16,18-20,23H,6-8,10-13H2,1-3H3/b5-4+/t14-,16+,18-,19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate?
[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate is sourced from PubChem (CID 177428448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).