2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol

C58H105NO4 — CID 118976546

About 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol

2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol (PubChem CID 118976546) has the molecular formula C58H105NO4 and a molecular weight of 880.48 g/mol. Its IUPAC name is 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol.

Molecular Properties

• Compound Name: 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol
• PubChem CID: 118976546
• Molecular Formula: C58H105NO4
• Molecular Weight: 880.48 g/mol
• Exact Mass: 879.80
• IUPAC Name: 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol
• SMILES: CCCCCC=CC/C=C\CCCCCCCCOCC(N)(CO)COCCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C58H105NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-41-61-46-58(59,45-60)47-62-42-28-25-22-20-23-26-29-43-63-51-37-39-56(5)50(44-51)33-34-52-54-36-35-53(49(4)32-30-31-48(2)3)57(54,6)40-38-55(52)56/h11-12,14-15,33,48-49,51-55,60H,7-10,13,16-32,34-47,59H2,1-6H3/b12-11?,15-14-/t49-,51+,52?,53-,54?,55?,56+,57-,58?/m1/s1
• InChIKey: AQEWTCJFZAPATD-SBGYPLEVSA-N
• XLogP: 15.68
• TPSA: 73.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.48
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol?

The IUPAC name of 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol (CID 118976546) is 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol.

What is the SMILES notation for 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol?

The canonical SMILES for 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol is CCCCCC=CC/C=C\CCCCCCCCOCC(N)(CO)COCCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol?

The InChIKey is AQEWTCJFZAPATD-SBGYPLEVSA-N. The full InChI is InChI=1S/C58H105NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-41-61-46-58(59,45-60)47-62-42-28-25-22-20-23-26-29-43-63-51-37-39-56(5)50(44-51)33-34-52-54-36-35-53(49(4)32-30-31-48(2)3)57(54,6)40-38-55(52)56/h11-12,14-15,33,48-49,51-55,60H,7-10,13,16-32,34-47,59H2,1-6H3/b12-11?,15-14-/t49-,51+,52?,53-,54?,55?,56+,57-,58?/m1/s1.

What are the key properties of 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol?

2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol has a molecular weight of 880.48 g/mol, XLogP of 15.68, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[9-[[(3S,10R,13R,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]nonoxymethyl]-3-[(9Z)-octadeca-9,12-dienoxy]propan-1-ol is sourced from PubChem (CID 118976546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).