[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate

C79H142O4 — CID 137323971

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate (PubChem CID 137323971) has the molecular formula C79H142O4 and a molecular weight of 1156.00 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate
• PubChem CID: 137323971
• Molecular Formula: C79H142O4
• Molecular Weight: 1156.00 g/mol
• Exact Mass: 1155.09
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C79H142O4/c1-7-8-9-10-11-12-13-14-32-35-38-41-44-47-50-56-76(80)82-66-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-33-36-39-42-45-48-51-57-77(81)83-71-62-64-78(5)70(67-71)58-59-72-74-61-60-73(69(4)55-53-54-68(2)3)79(74,6)65-63-75(72)78/h14,29,31-32,58,68-69,71-75H,7-13,15-28,30,33-57,59-67H2,1-6H3/b31-29-,32-14-/t69-,71+,72+,73-,74+,75+,78+,79-/m1/s1
• InChIKey: IDKLVAFQRFXJPJ-KGJTVKKFSA-N
• XLogP: 25.78
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 54
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.00
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate (CID 137323971) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate?

The InChIKey is IDKLVAFQRFXJPJ-KGJTVKKFSA-N. The full InChI is InChI=1S/C79H142O4/c1-7-8-9-10-11-12-13-14-32-35-38-41-44-47-50-56-76(80)82-66-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-33-36-39-42-45-48-51-57-77(81)83-71-62-64-78(5)70(67-71)58-59-72-74-61-60-73(69(4)55-53-54-68(2)3)79(74,6)65-63-75(72)78/h14,29,31-32,58,68-69,71-75H,7-13,15-28,30,33-57,59-67H2,1-6H3/b31-29-,32-14-/t69-,71+,72+,73-,74+,75+,78+,79-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate has a molecular weight of 1156.00 g/mol, XLogP of 25.78, 54 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate is sourced from PubChem (CID 137323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).