[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C56H94O7 — CID 70699350

About [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 70699350) has the molecular formula C56H94O7 and a molecular weight of 879.36 g/mol. Its IUPAC name is [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 70699350
• Molecular Formula: C56H94O7
• Molecular Weight: 879.36 g/mol
• Exact Mass: 878.70
• IUPAC Name: [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]5(C)CC[C@@H]43)C2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3/b10-9-,13-12-,16-15-/t41-,42-,44+,45+,46-,47+,48+,49?,51-,52?,53?,54-,55+,56-/m1/s1
• InChIKey: SEGFCTPYGUWVIP-NVEBWHPASA-N
• XLogP: 13.16
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.36
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 70699350) is [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]5(C)CC[C@@H]43)C2)C(O)C(O)[C@@H]1O.

What is the InChIKey of [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is SEGFCTPYGUWVIP-NVEBWHPASA-N. The full InChI is InChI=1S/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3/b10-9-,13-12-,16-15-/t41-,42-,44+,45+,46-,47+,48+,49?,51-,52?,53?,54-,55+,56-/m1/s1.

What are the key properties of [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 879.36 g/mol, XLogP of 13.16, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 70699350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).