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

C30H44O6 — CID 166941782

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

ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 166941782) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
• PubChem CID: 166941782
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
• InChI: InChI=1S/C30H44O6/c1-7-34-28(33)13-8-18(2)24-11-12-25-23-10-9-21-16-22(35-19(3)31)14-15-29(21,5)26(23)17-27(30(24,25)6)36-20(4)32/h8-9,13,18,22-27H,7,10-12,14-17H2,1-6H3/b13-8+/t18-,22+,23+,24?,25+,26+,27-,29+,30-/m1/s1
• InChIKey: VYOYGTPCCNIBBE-SUWHOSFFSA-N
• XLogP: 5.79
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 166941782) is ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

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

The canonical SMILES for ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C.

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

The InChIKey is VYOYGTPCCNIBBE-SUWHOSFFSA-N. The full InChI is InChI=1S/C30H44O6/c1-7-34-28(33)13-8-18(2)24-11-12-25-23-10-9-21-16-22(35-19(3)31)14-15-29(21,5)26(23)17-27(30(24,25)6)36-20(4)32/h8-9,13,18,22-27H,7,10-12,14-17H2,1-6H3/b13-8+/t18-,22+,23+,24?,25+,26+,27-,29+,30-/m1/s1.

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

ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 500.68 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 166941782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).