[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate

C23H36O3 — CID 46837327

IUPAC[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O3/c1-15(25)19-8-9-20-18-7-5-16-4-6-17(26-14-24)10-12-22(16,2)21(18)11-13-23(19,20)3/h5,14-15,17-21,25H,4,6-13H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKeyNCAZJYDJCYPXRF-YDDBCJSBSA-N
MW360.54 g/mol
LogP4.88
Rot. Bonds3

About [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate

[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate (PubChem CID 46837327) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate.

Molecular Properties

Compound Name[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate
PubChem CID46837327
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O3/c1-15(25)19-8-9-20-18-7-5-16-4-6-17(26-14-24)10-12-22(16,2)21(18)11-13-23(19,20)3/h5,14-15,17-21,25H,4,6-13H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKeyNCAZJYDJCYPXRF-YDDBCJSBSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
(1S,2R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 46837210
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 67465830
CID 131872039
CID 131872039
(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 13187316
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate?
The IUPAC name of [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate (CID 46837327) is [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate.
What is the SMILES notation for [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate?
The canonical SMILES for [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate is C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate?
The InChIKey is NCAZJYDJCYPXRF-YDDBCJSBSA-N. The full InChI is InChI=1S/C23H36O3/c1-15(25)19-8-9-20-18-7-5-16-4-6-17(26-14-24)10-12-22(16,2)21(18)11-13-23(19,20)3/h5,14-15,17-21,25H,4,6-13H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate?
[(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate has a molecular weight of 360.54 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-5-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl] formate is sourced from PubChem (CID 46837327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).