(E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

C30H40O4 — CID 71616722

About (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (PubChem CID 71616722) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
• PubChem CID: 71616722
• Molecular Formula: C30H40O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.29
• IUPAC Name: (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
• SMILES: COc1ccc(OC)c(/C=C/C(=O)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)c1
• InChI: InChI=1S/C30H40O4/c1-29-15-13-21(31)18-20(29)6-8-23-24-9-10-26(30(24,2)16-14-25(23)29)27(32)11-5-19-17-22(33-3)7-12-28(19)34-4/h5-7,11-12,17,21,23-26,31H,8-10,13-16,18H2,1-4H3/b11-5+
• InChIKey: YWVQZSSLWSQGJF-VZUCSPMQSA-N
• XLogP: 6.23
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (CID 71616722) is (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)c1.

What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?

The InChIKey is YWVQZSSLWSQGJF-VZUCSPMQSA-N. The full InChI is InChI=1S/C30H40O4/c1-29-15-13-21(31)18-20(29)6-8-23-24-9-10-26(30(24,2)16-14-25(23)29)27(32)11-5-19-17-22(33-3)7-12-28(19)34-4/h5-7,11-12,17,21,23-26,31H,8-10,13-16,18H2,1-4H3/b11-5+.

What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?

(E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one has a molecular weight of 464.65 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is sourced from PubChem (CID 71616722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).