methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate

C26H42O2 — CID 142450674

About methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate

methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate (PubChem CID 142450674) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate
• PubChem CID: 142450674
• Molecular Formula: C26H42O2
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.32
• IUPAC Name: methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate
• SMILES: CC[C@H]1CC2C3CCC(C/C=C/C(=O)OC)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C26H42O2/c1-5-18-17-20-22-13-12-19(9-8-11-24(27)28-4)25(22,2)16-14-23(20)26(3)15-7-6-10-21(18)26/h8,11,18-23H,5-7,9-10,12-17H2,1-4H3/b11-8+/t18-,19?,20?,21?,22?,23-,25?,26?/m0/s1
• InChIKey: XAUNOHAYVXCUCY-CYLVMGTGSA-N
• XLogP: 6.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate?

The IUPAC name of methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate (CID 142450674) is methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate?

The canonical SMILES for methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate is CC[C@H]1CC2C3CCC(C/C=C/C(=O)OC)C3(C)CC[C@@H]2C2(C)CCCCC12.

What is the InChIKey of methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate?

The InChIKey is XAUNOHAYVXCUCY-CYLVMGTGSA-N. The full InChI is InChI=1S/C26H42O2/c1-5-18-17-20-22-13-12-19(9-8-11-24(27)28-4)25(22,2)16-14-23(20)26(3)15-7-6-10-21(18)26/h8,11,18-23H,5-7,9-10,12-17H2,1-4H3/b11-8+/t18-,19?,20?,21?,22?,23-,25?,26?/m0/s1.

What are the key properties of methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate?

methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate has a molecular weight of 386.62 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate is sourced from PubChem (CID 142450674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).