14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

C29H36O3 — CID 162812270

IUPAC14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
SMILESCOC1CC(=O)C2C3C4CCC56CCC(Cc7ccccc7)C5C=CCC(C4)(C12O)C36C
InChIInChI=1S/C29H36O3/c1-26-24-20-11-14-27(26)13-10-19(15-18-7-4-3-5-8-18)21(27)9-6-12-28(26,17-20)29(31)23(32-2)16-22(30)25(24)29/h3-9,19-21,23-25,31H,10-17H2,1-2H3
InChIKeyRBCUVPYCRKFFEP-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.97
Rot. Bonds3

About 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (PubChem CID 162812270) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.

Molecular Properties

Compound Name14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
PubChem CID162812270
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
SMILESCOC1CC(=O)C2C3C4CCC56CCC(Cc7ccccc7)C5C=CCC(C4)(C12O)C36C
InChIInChI=1S/C29H36O3/c1-26-24-20-11-14-27(26)13-10-19(15-18-7-4-3-5-8-18)21(27)9-6-12-28(26,17-20)29(31)23(32-2)16-22(30)25(24)29/h3-9,19-21,23-25,31H,10-17H2,1-2H3
InChIKeyRBCUVPYCRKFFEP-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The IUPAC name of 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (CID 162812270) is 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.
What is the SMILES notation for 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The canonical SMILES for 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is COC1CC(=O)C2C3C4CCC56CCC(Cc7ccccc7)C5C=CCC(C4)(C12O)C36C.
What is the InChIKey of 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The InChIKey is RBCUVPYCRKFFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-26-24-20-11-14-27(26)13-10-19(15-18-7-4-3-5-8-18)21(27)9-6-12-28(26,17-20)29(31)23(32-2)16-22(30)25(24)29/h3-9,19-21,23-25,31H,10-17H2,1-2H3.
What are the key properties of 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one has a molecular weight of 432.60 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is sourced from PubChem (CID 162812270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).