4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate

C59H103NO6 — CID 123291642

About 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate

4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate (PubChem CID 123291642) has the molecular formula C59H103NO6 and a molecular weight of 922.47 g/mol. Its IUPAC name is 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate
• PubChem CID: 123291642
• Molecular Formula: C59H103NO6
• Molecular Weight: 922.47 g/mol
• Exact Mass: 921.78
• IUPAC Name: 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CCC(=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/C59H103NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-63-46-51(45-60-39-23-22-24-40-60)64-42-43-65-56(61)33-34-57(62)66-50-35-37-58(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)59(54,6)38-36-55(52)58/h14-15,29,47-48,50-55H,7-13,16-28,30-46H2,1-6H3/t48-,50+,51?,52+,53-,54+,55+,58+,59-/m1/s1
• InChIKey: CDSHULCZYOPECV-YOQUPOHASA-N
• XLogP: 15.19
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.47
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate?

The IUPAC name of 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate (CID 123291642) is 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate.

What is the SMILES notation for 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate?

The canonical SMILES for 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate is CCCCCCCCC=CCCCCCCCCOCC(CN1CCCCC1)OCCOC(=O)CCC(=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 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate?

The InChIKey is CDSHULCZYOPECV-YOQUPOHASA-N. The full InChI is InChI=1S/C59H103NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41-63-46-51(45-60-39-23-22-24-40-60)64-42-43-65-56(61)33-34-57(62)66-50-35-37-58(5)49(44-50)29-30-52-54-32-31-53(48(4)28-26-27-47(2)3)59(54,6)38-36-55(52)58/h14-15,29,47-48,50-55H,7-13,16-28,30-46H2,1-6H3/t48-,50+,51?,52+,53-,54+,55+,58+,59-/m1/s1.

What are the key properties of 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate?

4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate has a molecular weight of 922.47 g/mol, XLogP of 15.19, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(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] 1-O-[2-(1-octadec-9-enoxy-3-piperidin-1-ylpropan-2-yl)oxyethyl] butanedioate is sourced from PubChem (CID 123291642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).