(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid

C28H40O3 — CID 134138871

IUPAC(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC=C2CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]21
InChIInChI=1S/C28H40O3/c1-17(2)19-7-6-18-10-13-28(24(30)31)20(23(18)19)8-9-22-26(4)15-14-25(3,16-29)21(26)11-12-27(22,28)5/h6,14-15,19-23,29H,1,7-13,16H2,2-5H3,(H,30,31)/t19-,20+,21-,22+,23+,25+,26-,27+,28+/m0/s1
InChIKeyWYNFYRLSVJBZKS-PDLLVWRBSA-N
MW424.63 g/mol
LogP6.01
Rot. Bonds3

About (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid

(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid (PubChem CID 134138871) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid
PubChem CID134138871
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC=C2CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]21
InChIInChI=1S/C28H40O3/c1-17(2)19-7-6-18-10-13-28(24(30)31)20(23(18)19)8-9-22-26(4)15-14-25(3,16-29)21(26)11-12-27(22,28)5/h6,14-15,19-23,29H,1,7-13,16H2,2-5H3,(H,30,31)/t19-,20+,21-,22+,23+,25+,26-,27+,28+/m0/s1
InChIKeyWYNFYRLSVJBZKS-PDLLVWRBSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid?
The IUPAC name of (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid (CID 134138871) is (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid?
The canonical SMILES for (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid is C=C(C)[C@@H]1CC=C2CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]21.
What is the InChIKey of (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid?
The InChIKey is WYNFYRLSVJBZKS-PDLLVWRBSA-N. The full InChI is InChI=1S/C28H40O3/c1-17(2)19-7-6-18-10-13-28(24(30)31)20(23(18)19)8-9-22-26(4)15-14-25(3,16-29)21(26)11-12-27(22,28)5/h6,14-15,19-23,29H,1,7-13,16H2,2-5H3,(H,30,31)/t19-,20+,21-,22+,23+,25+,26-,27+,28+/m0/s1.
What are the key properties of (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid?
(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid has a molecular weight of 424.63 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid is sourced from PubChem (CID 134138871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).