3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium

C43H81N3O2+2 — CID 176836455

About 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium

3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium (PubChem CID 176836455) has the molecular formula C43H81N3O2+2 and a molecular weight of 672.14 g/mol. Its IUPAC name is 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium.

Molecular Properties

• Compound Name: 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium
• PubChem CID: 176836455
• Molecular Formula: C43H81N3O2+2
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.63
• IUPAC Name: 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCC[NH3+])CCCCCCCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C43H79N3O2/c1-7-34(32(2)3)18-17-33(4)38-21-22-39-37-20-19-35-31-36(23-25-42(35,5)40(37)24-26-43(38,39)6)48-41(47)46(30-16-28-45)29-15-13-11-9-8-10-12-14-27-44/h19,32-34,36-40H,7-18,20-31,44-45H2,1-6H3/p+2/t33-,34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
• InChIKey: IABCCSNOLNBGPX-KPJYKWHRSA-P
• XLogP: 9.47
• TPSA: 84.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium?

The IUPAC name of 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium (CID 176836455) is 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium.

What is the SMILES notation for 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium?

The canonical SMILES for 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCC[NH3+])CCCCCCCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium?

The InChIKey is IABCCSNOLNBGPX-KPJYKWHRSA-P. The full InChI is InChI=1S/C43H79N3O2/c1-7-34(32(2)3)18-17-33(4)38-21-22-39-37-20-19-35-31-36(23-25-42(35,5)40(37)24-26-43(38,39)6)48-41(47)46(30-16-28-45)29-15-13-11-9-8-10-12-14-27-44/h19,32-34,36-40H,7-18,20-31,44-45H2,1-6H3/p+2/t33-,34-,36+,37+,38-,39+,40+,42+,43-/m1/s1.

What are the key properties of 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium?

3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium has a molecular weight of 672.14 g/mol, XLogP of 9.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-azaniumyldecyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]propylazanium is sourced from PubChem (CID 176836455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).