1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine

C63H113NO2 — CID 155199819

About 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine

1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine (PubChem CID 155199819) has the molecular formula C63H113NO2 and a molecular weight of 916.60 g/mol. Its IUPAC name is 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine.

Molecular Properties

• Compound Name: 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine
• PubChem CID: 155199819
• Molecular Formula: C63H113NO2
• Molecular Weight: 916.60 g/mol
• Exact Mass: 915.88
• IUPAC Name: 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCOCC(CCCCCCCC1CCC2(C)C(=CCC3(C)C2CCC2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)C1)CN1CCCCC1
• InChI: InChI=1S/C63H113NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-48-65-52-66-51-56(50-64-46-30-27-31-47-64)37-29-25-23-24-28-36-55-38-42-60(5)57(49-55)39-43-61(6)58(60)40-45-63(8)59(61)41-44-62(63,7)54(4)35-33-34-53(2)3/h13-14,16-17,39,53-56,58-59H,9-12,15,18-38,40-52H2,1-8H3/b14-13-,17-16-/t54-,55?,56?,58?,59?,60?,61?,62-,63?/m1/s1
• InChIKey: RWGLGMZXWXSOOM-CNEREBTRSA-N
• XLogP: 19.06
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.60
LogP ≤ 5	19.06
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine?

The IUPAC name of 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine (CID 155199819) is 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine.

What is the SMILES notation for 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine?

The canonical SMILES for 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCOCOCC(CCCCCCCC1CCC2(C)C(=CCC3(C)C2CCC2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)C1)CN1CCCCC1.

What is the InChIKey of 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine?

The InChIKey is RWGLGMZXWXSOOM-CNEREBTRSA-N. The full InChI is InChI=1S/C63H113NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-48-65-52-66-51-56(50-64-46-30-27-31-47-64)37-29-25-23-24-28-36-55-38-42-60(5)57(49-55)39-43-61(6)58(60)40-45-63(8)59(61)41-44-62(63,7)54(4)35-33-34-53(2)3/h13-14,16-17,39,53-56,58-59H,9-12,15,18-38,40-52H2,1-8H3/b14-13-,17-16-/t54-,55?,56?,58?,59?,60?,61?,62-,63?/m1/s1.

What are the key properties of 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine?

1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine has a molecular weight of 916.60 g/mol, XLogP of 19.06, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxymethyl]-9-[(17R)-8,10,13,17-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]nonyl]piperidine is sourced from PubChem (CID 155199819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).