1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C58H105NO3 — CID 165033021

About 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 165033021) has the molecular formula C58H105NO3 and a molecular weight of 864.48 g/mol. Its IUPAC name is 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

• Compound Name: 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• PubChem CID: 165033021
• Molecular Formula: C58H105NO3
• Molecular Weight: 864.48 g/mol
• Exact Mass: 863.81
• IUPAC Name: 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCCC(OCCCCCCCCO[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)N(C)C
• InChI: InChI=1S/C58H105NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-43-60-46-40-56(59(7)8)62-45-30-27-24-23-26-29-44-61-51-38-41-57(5)50(47-51)34-35-52-54-37-36-53(49(4)33-31-32-48(2)3)58(54,6)42-39-55(52)57/h13-14,16-17,34,48-49,51-56H,9-12,15,18-33,35-47H2,1-8H3/b14-13-,17-16-/t49-,51+,52+,53-,54+,55+,56?,57+,58-/m1/s1
• InChIKey: MYMXMHUBSODJFR-XMFSTKDMSA-N
• XLogP: 16.88
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.48
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The IUPAC name of 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 165033021) is 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

What is the SMILES notation for 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The canonical SMILES for 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCCC(OCCCCCCCCO[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)N(C)C.

What is the InChIKey of 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

The InChIKey is MYMXMHUBSODJFR-XMFSTKDMSA-N. The full InChI is InChI=1S/C58H105NO3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-43-60-46-40-56(59(7)8)62-45-30-27-24-23-26-29-44-61-51-38-41-57(5)50(47-51)34-35-52-54-37-36-53(49(4)33-31-32-48(2)3)58(54,6)42-39-55(52)57/h13-14,16-17,34,48-49,51-56H,9-12,15,18-33,35-47H2,1-8H3/b14-13-,17-16-/t49-,51+,52+,53-,54+,55+,56?,57+,58-/m1/s1.

What are the key properties of 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?

1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 864.48 g/mol, XLogP of 16.88, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 165033021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).