10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C32H40O2 — CID 143830079

About 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143830079) has the molecular formula C32H40O2 and a molecular weight of 456.67 g/mol. Its IUPAC name is 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 143830079
• Molecular Formula: C32H40O2
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.30
• IUPAC Name: 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(COc1cccc2c1CCCC2)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C
• InChI: InChI=1S/C32H40O2/c1-21(20-34-30-10-6-8-22-7-4-5-9-25(22)30)27-13-14-28-26-12-11-23-19-24(33)15-17-31(23,2)29(26)16-18-32(27,28)3/h6,8,10,15,17,19,26-29H,1,4-5,7,9,11-14,16,18,20H2,2-3H3
• InChIKey: QUBIMPJJGPRDIV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.67
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143830079) is 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C(COc1cccc2c1CCCC2)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is QUBIMPJJGPRDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O2/c1-21(20-34-30-10-6-8-22-7-4-5-9-25(22)30)27-13-14-28-26-12-11-23-19-24(33)15-17-31(23,2)29(26)16-18-32(27,28)3/h6,8,10,15,17,19,26-29H,1,4-5,7,9,11-14,16,18,20H2,2-3H3.

What are the key properties of 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 456.67 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143830079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).