(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one

C34H38O4 — CID 71172295

IUPAC(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@](O)(C#Cc3ccccc3)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H38O4/c1-23-17-19-34(36,20-18-25-7-5-4-6-8-25)24(2)22-38-33(26-9-13-29(37-3)14-10-26)32-30(23)15-11-27-21-28(35)12-16-31(27)32/h4-10,13-14,21,23-24,30,33,36H,11-12,15-17,19,22H2,1-3H3/t23?,24-,30?,33+,34+/m0/s1
InChIKeyBWSJDJQVYALLTB-VTUAVXAMSA-N
MW510.67 g/mol
LogP6.60
Rot. Bonds2

About (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one

(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one (PubChem CID 71172295) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one.

Molecular Properties

Compound Name(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one
PubChem CID71172295
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@](O)(C#Cc3ccccc3)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H38O4/c1-23-17-19-34(36,20-18-25-7-5-4-6-8-25)24(2)22-38-33(26-9-13-29(37-3)14-10-26)32-30(23)15-11-27-21-28(35)12-16-31(27)32/h4-10,13-14,21,23-24,30,33,36H,11-12,15-17,19,22H2,1-3H3/t23?,24-,30?,33+,34+/m0/s1
InChIKeyBWSJDJQVYALLTB-VTUAVXAMSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one 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 (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one?
The IUPAC name of (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one (CID 71172295) is (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one.
What is the SMILES notation for (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one?
The canonical SMILES for (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one is COc1ccc([C@H]2OC[C@H](C)[C@](O)(C#Cc3ccccc3)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one?
The InChIKey is BWSJDJQVYALLTB-VTUAVXAMSA-N. The full InChI is InChI=1S/C34H38O4/c1-23-17-19-34(36,20-18-25-7-5-4-6-8-25)24(2)22-38-33(26-9-13-29(37-3)14-10-26)32-30(23)15-11-27-21-28(35)12-16-31(27)32/h4-10,13-14,21,23-24,30,33,36H,11-12,15-17,19,22H2,1-3H3/t23?,24-,30?,33+,34+/m0/s1.
What are the key properties of (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one?
(14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one has a molecular weight of 510.67 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15S,18R)-14-hydroxy-18-(4-methoxyphenyl)-11,15-dimethyl-14-(2-phenylethynyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-dien-5-one is sourced from PubChem (CID 71172295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).