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

C29H44O6 — CID 86735945

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

methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate (PubChem CID 86735945) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
• PubChem CID: 86735945
• Molecular Formula: C29H44O6
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.31
• IUPAC Name: methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
• SMILES: COC(=O)/C=C/CCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C
• InChI: InChI=1S/C29H44O6/c1-19(7-5-6-8-27(32)33-4)23-11-12-24-22-10-9-20-15-21(34-17-30)13-14-28(20,2)25(22)16-26(35-18-31)29(23,24)3/h6,8,17-26H,5,7,9-16H2,1-4H3/b8-6+/t19?,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
• InChIKey: NJEHQVXEIRSHCI-LZFGGMOXSA-N
• XLogP: 5.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.48
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate (CID 86735945) is methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate.

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

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

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

The InChIKey is NJEHQVXEIRSHCI-LZFGGMOXSA-N. The full InChI is InChI=1S/C29H44O6/c1-19(7-5-6-8-27(32)33-4)23-11-12-24-22-10-9-20-15-21(34-17-30)13-14-28(20,2)25(22)16-26(35-18-31)29(23,24)3/h6,8,17-26H,5,7,9-16H2,1-4H3/b8-6+/t19?,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1.

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

methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate has a molecular weight of 488.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoate is sourced from PubChem (CID 86735945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).