1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine

C60H105NO2 — CID 123860770

About 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine

1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine (PubChem CID 123860770) has the molecular formula C60H105NO2 and a molecular weight of 872.50 g/mol. Its IUPAC name is 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine
• PubChem CID: 123860770
• Molecular Formula: C60H105NO2
• Molecular Weight: 872.50 g/mol
• Exact Mass: 871.81
• IUPAC Name: 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine
• SMILES: C=C(CCCCCCCCCCC=CCC=CCCCCC)CC(CN1CCC(OC)C1)OCCCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C60H105NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-49(4)44-54(47-61-42-39-53(46-61)62-8)63-43-28-32-51-37-40-59(6)52(45-51)33-34-55-57-36-35-56(50(5)31-27-29-48(2)3)60(57,7)41-38-58(55)59/h13-14,16-17,33,48,50-51,53-58H,4,9-12,15,18-32,34-47H2,1-3,5-8H3
• InChIKey: VEJMCMLEZRGZHU-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.50
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine?

The IUPAC name of 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine (CID 123860770) is 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine.

What is the SMILES notation for 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine?

The canonical SMILES for 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine is C=C(CCCCCCCCCCC=CCC=CCCCCC)CC(CN1CCC(OC)C1)OCCCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine?

The InChIKey is VEJMCMLEZRGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H105NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-49(4)44-54(47-61-42-39-53(46-61)62-8)63-43-28-32-51-37-40-59(6)52(45-51)33-34-55-57-36-35-56(50(5)31-27-29-48(2)3)60(57,7)41-38-58(55)59/h13-14,16-17,33,48,50-51,53-58H,4,9-12,15,18-32,34-47H2,1-3,5-8H3.

What are the key properties of 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine?

1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine has a molecular weight of 872.50 g/mol, XLogP of 17.46, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propoxy]-4-methylidenetetracosa-15,18-dienyl]-3-methoxypyrrolidine is sourced from PubChem (CID 123860770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).