3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine

C64H117N — CID 155199683

About 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine

3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine (PubChem CID 155199683) has the molecular formula C64H117N and a molecular weight of 900.65 g/mol. Its IUPAC name is 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine.

Molecular Properties

• Compound Name: 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine
• PubChem CID: 155199683
• Molecular Formula: C64H117N
• Molecular Weight: 900.65 g/mol
• Exact Mass: 899.92
• IUPAC Name: 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32C)C1)CN1CCC(CCC)C1
• InChI: InChI=1S/C64H117N/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-31-38-57(52-65-49-45-56(51-65)34-10-2)39-32-29-26-28-30-37-55-42-46-62(6)58(50-55)40-41-61-60(62)44-48-63(7)59(43-47-64(61,63)8)54(5)36-33-35-53(3)4/h17-18,40,53-57,59-61H,9-16,19-39,41-52H2,1-8H3/b18-17-
• InChIKey: IDQFUGIUJFNYKF-ZCXUNETKSA-N
• XLogP: 20.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.65
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine?

The IUPAC name of 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine (CID 155199683) is 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine.

What is the SMILES notation for 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine?

The canonical SMILES for 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine is CCCCCCCC/C=C\CCCCCCCCCCC(CCCCCCCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32C)C1)CN1CCC(CCC)C1.

What is the InChIKey of 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine?

The InChIKey is IDQFUGIUJFNYKF-ZCXUNETKSA-N. The full InChI is InChI=1S/C64H117N/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-31-38-57(52-65-49-45-56(51-65)34-10-2)39-32-29-26-28-30-37-55-42-46-62(6)58(50-55)40-41-61-60(62)44-48-63(7)59(43-47-64(61,63)8)54(5)36-33-35-53(3)4/h17-18,40,53-57,59-61H,9-16,19-39,41-52H2,1-8H3/b18-17-.

What are the key properties of 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine?

3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine has a molecular weight of 900.65 g/mol, XLogP of 20.71, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propyl-1-[(Z)-2-[7-[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]heptyl]docos-13-enyl]pyrrolidine is sourced from PubChem (CID 155199683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).