(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

C26H42O2 — CID 144566736

IUPAC(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
SMILESCC(C)CC[C@H]1C[C@@H]2[C@@H](CC3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)C4CCC32C)O1
InChIInChI=1S/C26H42O2/c1-16(2)5-7-19-14-23-24(28-19)15-22-20-8-6-17-13-18(27)9-11-25(17,3)21(20)10-12-26(22,23)4/h6,16,18-24,27H,5,7-15H2,1-4H3/t18-,19-,20-,21?,22?,23+,24+,25+,26?/m0/s1
InChIKeyJMXRBSVNHNJWJZ-OKWIMPQKSA-N
MW386.62 g/mol
LogP6.13
Rot. Bonds3

About (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (PubChem CID 144566736) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

Molecular Properties

Compound Name(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
PubChem CID144566736
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
SMILESCC(C)CC[C@H]1C[C@@H]2[C@@H](CC3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)C4CCC32C)O1
InChIInChI=1S/C26H42O2/c1-16(2)5-7-19-14-23-24(28-19)15-22-20-8-6-17-13-18(27)9-11-25(17,3)21(20)10-12-26(22,23)4/h6,16,18-24,27H,5,7-15H2,1-4H3/t18-,19-,20-,21?,22?,23+,24+,25+,26?/m0/s1
InChIKeyJMXRBSVNHNJWJZ-OKWIMPQKSA-N
XLogP6.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol 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

10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
(3S,8S,9S,10R,13S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 57274845
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(3S,8S,9S,10R,13S,14S,17R)-16-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151234132
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The IUPAC name of (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (CID 144566736) is (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.
What is the SMILES notation for (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The canonical SMILES for (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is CC(C)CC[C@H]1C[C@@H]2[C@@H](CC3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)C4CCC32C)O1.
What is the InChIKey of (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The InChIKey is JMXRBSVNHNJWJZ-OKWIMPQKSA-N. The full InChI is InChI=1S/C26H42O2/c1-16(2)5-7-19-14-23-24(28-19)15-22-20-8-6-17-13-18(27)9-11-25(17,3)21(20)10-12-26(22,23)4/h6,16,18-24,27H,5,7-15H2,1-4H3/t18-,19-,20-,21?,22?,23+,24+,25+,26?/m0/s1.
What are the key properties of (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol has a molecular weight of 386.62 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is sourced from PubChem (CID 144566736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).