1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H42O3 — CID 123381269

IUPAC1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOc1ccc(COC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(C)C(C)=O)C2)cc1
InChIInChI=1S/C30H42O3/c1-20(31)29(3)16-14-27-25-11-8-22-18-24(33-19-21-6-9-23(32-5)10-7-21)12-15-28(22,2)26(25)13-17-30(27,29)4/h6-10,24-27H,11-19H2,1-5H3
InChIKeyVQELDWVLGSXFHN-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.14
Rot. Bonds5

About 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123381269) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID123381269
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOc1ccc(COC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(C)C(C)=O)C2)cc1
InChIInChI=1S/C30H42O3/c1-20(31)29(3)16-14-27-25-11-8-22-18-24(33-19-21-6-9-23(32-5)10-7-21)12-15-28(22,2)26(25)13-17-30(27,29)4/h6-10,24-27H,11-19H2,1-5H3
InChIKeyVQELDWVLGSXFHN-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone 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 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 123381269) is 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is COc1ccc(COC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(C)C(C)=O)C2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VQELDWVLGSXFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-20(31)29(3)16-14-27-25-11-8-22-18-24(33-19-21-6-9-23(32-5)10-7-21)12-15-28(22,2)26(25)13-17-30(27,29)4/h6-10,24-27H,11-19H2,1-5H3.
What are the key properties of 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 450.66 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).