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

C27H42O3 — CID 134452026

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

methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (PubChem CID 134452026) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
• PubChem CID: 134452026
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
• SMILES: CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C/C(=O)OC)CC[C@@H]32)C1
• InChI: InChI=1S/C27H42O3/c1-5-27(29)16-14-20-19(17-27)9-10-22-21(20)13-15-26(3)23(11-12-24(22)26)18(2)7-6-8-25(28)30-4/h6,8-9,18,20-24,29H,5,7,10-17H2,1-4H3/b8-6+/t18-,20+,21-,22-,23-,24+,26-,27+/m1/s1
• InChIKey: IKGGTEPZXZNUKM-YAPYSBBJSA-N
• XLogP: 6.07
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?

The IUPAC name of methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (CID 134452026) is methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.

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

The canonical SMILES for methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C/C(=O)OC)CC[C@@H]32)C1.

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

The InChIKey is IKGGTEPZXZNUKM-YAPYSBBJSA-N. The full InChI is InChI=1S/C27H42O3/c1-5-27(29)16-14-20-19(17-27)9-10-22-21(20)13-15-26(3)23(11-12-24(22)26)18(2)7-6-8-25(28)30-4/h6,8-9,18,20-24,29H,5,7,10-17H2,1-4H3/b8-6+/t18-,20+,21-,22-,23-,24+,26-,27+/m1/s1.

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

methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate has a molecular weight of 414.63 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is sourced from PubChem (CID 134452026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).