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

C57H68O8P2 — CID 178090741

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

methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate (PubChem CID 178090741) has the molecular formula C57H68O8P2 and a molecular weight of 943.11 g/mol. Its IUPAC name is methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
• PubChem CID: 178090741
• Molecular Formula: C57H68O8P2
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.44
• IUPAC Name: methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C(\C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OP(=O)(c6ccccc6)c6ccccc6)[C@@H](COP(=O)(c6ccccc6)c6ccccc6)O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C57H68O8P2/c1-41(19-17-18-28-54(58)61-4)49-31-32-50-48-30-29-42-39-43(35-37-56(42,2)51(48)36-38-57(49,50)3)63-55-34-33-52(65-67(60,46-24-13-7-14-25-46)47-26-15-8-16-27-47)53(64-55)40-62-66(59,44-20-9-5-10-21-44)45-22-11-6-12-23-45/h5-16,19-27,29,33-34,43,48-53,55H,17-18,28,30-32,35-40H2,1-4H3/b41-19+/t43-,48-,49?,50-,51-,52-,53+,55?,56-,57+/m0/s1
• InChIKey: RLKPTRDNJYRFAM-NKCUURTOSA-N
• XLogP: 11.78
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate (CID 178090741) is methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate.

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

The canonical SMILES for methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate is COC(=O)CCC/C=C(\C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OP(=O)(c6ccccc6)c6ccccc6)[C@@H](COP(=O)(c6ccccc6)c6ccccc6)O5)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is RLKPTRDNJYRFAM-NKCUURTOSA-N. The full InChI is InChI=1S/C57H68O8P2/c1-41(19-17-18-28-54(58)61-4)49-31-32-50-48-30-29-42-39-43(35-37-56(42,2)51(48)36-38-57(49,50)3)63-55-34-33-52(65-67(60,46-24-13-7-14-25-46)47-26-15-8-16-27-47)53(64-55)40-62-66(59,44-20-9-5-10-21-44)45-22-11-6-12-23-45/h5-16,19-27,29,33-34,43,48-53,55H,17-18,28,30-32,35-40H2,1-4H3/b41-19+/t43-,48-,49?,50-,51-,52-,53+,55?,56-,57+/m0/s1.

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

methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate has a molecular weight of 943.11 g/mol, XLogP of 11.78, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate is sourced from PubChem (CID 178090741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).