3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine

C62H111N — CID 155199766

About 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine

3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine (PubChem CID 155199766) has the molecular formula C62H111N and a molecular weight of 870.58 g/mol. Its IUPAC name is 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine.

Molecular Properties

• Compound Name: 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine
• PubChem CID: 155199766
• Molecular Formula: C62H111N
• Molecular Weight: 870.58 g/mol
• Exact Mass: 869.87
• IUPAC Name: 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCC(CCCCC1CCC2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)C1)CN1CCC(CC)C1
• InChI: InChI=1S/C62H111N/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-55(50-63-47-43-53(10-2)49-63)37-31-30-35-54-40-44-60(6)56(48-54)38-39-57-58(60)41-46-62(8)59(57)42-45-61(62,7)52(5)34-32-33-51(3)4/h14-15,17-18,38,51-55,57-59H,9-13,16,19-37,39-50H2,1-8H3/b15-14-,18-17-/t52-,53?,54?,55?,57?,58?,59?,60?,61-,62+/m1/s1
• InChIKey: OJVZAWJXXAVTDC-JMIWDTMPSA-N
• XLogP: 19.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.58
LogP ≤ 5	19.71
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-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine?

The IUPAC name of 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine (CID 155199766) is 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine.

What is the SMILES notation for 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine?

The canonical SMILES for 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCCCCCC(CCCCC1CCC2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)C1)CN1CCC(CC)C1.

What is the InChIKey of 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine?

The InChIKey is OJVZAWJXXAVTDC-JMIWDTMPSA-N. The full InChI is InChI=1S/C62H111N/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-55(50-63-47-43-53(10-2)49-63)37-31-30-35-54-40-44-60(6)56(48-54)38-39-57-58(60)41-46-62(8)59(57)42-45-61(62,7)52(5)34-32-33-51(3)4/h14-15,17-18,38,51-55,57-59H,9-13,16,19-37,39-50H2,1-8H3/b15-14-,18-17-/t52-,53?,54?,55?,57?,58?,59?,60?,61-,62+/m1/s1.

What are the key properties of 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine?

3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine has a molecular weight of 870.58 g/mol, XLogP of 19.71, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine is sourced from PubChem (CID 155199766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).