(E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one

C30H36O3 — CID 101436254

About (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one

(E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one (PubChem CID 101436254) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one
• PubChem CID: 101436254
• Molecular Formula: C30H36O3
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.27
• IUPAC Name: (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one
• SMILES: COc1cc2c(cc1/C=C/C(=O)c1ccc(C)cc1C)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C30H36O3/c1-18-5-8-22(19(2)15-18)27(31)11-7-21-16-25-20(17-28(21)33-4)6-9-24-23(25)13-14-30(3)26(24)10-12-29(30)32/h5,7-8,11,15-17,23-24,26,29,32H,6,9-10,12-14H2,1-4H3/b11-7+/t23-,24+,26-,29-,30-/m0/s1
• InChIKey: DRKXOXOWDNRNQF-BZCMKAPYSA-N
• XLogP: 6.43
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one (CID 101436254) is (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one is COc1cc2c(cc1/C=C/C(=O)c1ccc(C)cc1C)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.

What is the InChIKey of (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one?

The InChIKey is DRKXOXOWDNRNQF-BZCMKAPYSA-N. The full InChI is InChI=1S/C30H36O3/c1-18-5-8-22(19(2)15-18)27(31)11-7-21-16-25-20(17-28(21)33-4)6-9-24-23(25)13-14-30(3)26(24)10-12-29(30)32/h5,7-8,11,15-17,23-24,26,29,32H,6,9-10,12-14H2,1-4H3/b11-7+/t23-,24+,26-,29-,30-/m0/s1.

What are the key properties of (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one?

(E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one has a molecular weight of 444.62 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,4-dimethylphenyl)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]prop-2-en-1-one is sourced from PubChem (CID 101436254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).