methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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

C37H54O8 — CID 166896143

About methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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 166896143) has the molecular formula C37H54O8 and a molecular weight of 626.83 g/mol. Its IUPAC name is methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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: 166896143
• Molecular Formula: C37H54O8
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.38
• IUPAC Name: methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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)[C@H]1CCC2C3CC=C4CC(OC5C=CC(OC(C)=O)C(COC(C)=O)O5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H54O8/c1-23(9-7-8-10-34(40)41-6)29-13-14-30-28-12-11-26-21-27(17-19-36(26,4)31(28)18-20-37(29,30)5)44-35-16-15-32(43-25(3)39)33(45-35)22-42-24(2)38/h9,11,15-16,27-33,35H,7-8,10,12-14,17-22H2,1-6H3/b23-9+/t27?,28?,29-,30?,31?,32?,33?,35?,36+,37-/m1/s1
• InChIKey: HYMSACOZWCUWKA-OOXCLUDTSA-N
• XLogP: 7.02
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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 166896143) is methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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)[C@H]1CCC2C3CC=C4CC(OC5C=CC(OC(C)=O)C(COC(C)=O)O5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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 HYMSACOZWCUWKA-OOXCLUDTSA-N. The full InChI is InChI=1S/C37H54O8/c1-23(9-7-8-10-34(40)41-6)29-13-14-30-28-12-11-26-21-27(17-19-36(26,4)31(28)18-20-37(29,30)5)44-35-16-15-32(43-25(3)39)33(45-35)22-42-24(2)38/h9,11,15-16,27-33,35H,7-8,10,12-14,17-22H2,1-6H3/b23-9+/t27?,28?,29-,30?,31?,32?,33?,35?,36+,37-/m1/s1.

What are the key properties of methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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 626.83 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-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 166896143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).