(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol

C29H46O2 — CID 162983900

IUPAC(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
SMILESC/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3/b20-7+/t19-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChIKeyHSTLAAROIVLTQM-GKBMSWRSSA-N
MW426.69 g/mol
LogP7.08
Rot. Bonds5

About (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol

(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol (PubChem CID 162983900) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
PubChem CID162983900
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
SMILESC/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3/b20-7+/t19-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChIKeyHSTLAAROIVLTQM-GKBMSWRSSA-N
XLogP7.08
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?
The IUPAC name of (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol (CID 162983900) is (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol.
What is the SMILES notation for (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?
The canonical SMILES for (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol is C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?
The InChIKey is HSTLAAROIVLTQM-GKBMSWRSSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3/b20-7+/t19-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?
(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol has a molecular weight of 426.69 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol is sourced from PubChem (CID 162983900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).