10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C37H44O — CID 143830150

About 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 143830150) has the molecular formula C37H44O and a molecular weight of 504.76 g/mol. Its IUPAC name is 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 143830150
• Molecular Formula: C37H44O
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.34
• IUPAC Name: 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: C=C1C=CC2(C)C(=C1)CCC1C2CCC2(C)C(C(=C)COc3ccc(CCc4ccccc4)cc3)CCC12
• InChI: InChI=1S/C37H44O/c1-26-20-22-36(3)30(24-26)14-17-32-34-19-18-33(37(34,4)23-21-35(32)36)27(2)25-38-31-15-12-29(13-16-31)11-10-28-8-6-5-7-9-28/h5-9,12-13,15-16,20,22,24,32-35H,1-2,10-11,14,17-19,21,23,25H2,3-4H3
• InChIKey: ZWBWNUDMWFSSMJ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 143830150) is 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C1C=CC2(C)C(=C1)CCC1C2CCC2(C)C(C(=C)COc3ccc(CCc4ccccc4)cc3)CCC12.

What is the InChIKey of 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is ZWBWNUDMWFSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O/c1-26-20-22-36(3)30(24-26)14-17-32-34-19-18-33(37(34,4)23-21-35(32)36)27(2)25-38-31-15-12-29(13-16-31)11-10-28-8-6-5-7-9-28/h5-9,12-13,15-16,20,22,24,32-35H,1-2,10-11,14,17-19,21,23,25H2,3-4H3.

What are the key properties of 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 504.76 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-3-methylidene-17-[3-[4-(2-phenylethyl)phenoxy]prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 143830150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).