2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C44H77N5O6 — CID 58545087

About 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 58545087) has the molecular formula C44H77N5O6 and a molecular weight of 772.13 g/mol. Its IUPAC name is 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

• Compound Name: 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• PubChem CID: 58545087
• Molecular Formula: C44H77N5O6
• Molecular Weight: 772.13 g/mol
• Exact Mass: 771.59
• IUPAC Name: 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• SMILES: C/C(N)=N\C(CCCCN=C(N)N)C(=O)CCCOCCOCCOC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C44H77N5O6/c1-30(2)11-9-12-31(3)36-17-18-37-35-16-15-33-29-34(19-21-43(33,5)38(35)20-22-44(36,37)6)55-42(51)54-28-27-53-26-25-52-24-10-14-40(50)39(49-32(4)45)13-7-8-23-48-41(46)47/h15,30-31,34-39H,7-14,16-29H2,1-6H3,(H2,45,49)(H4,46,47,48)
• InChIKey: GKANNPAXFAXARB-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 173.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.13
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The IUPAC name of 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 58545087) is 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

What is the SMILES notation for 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The canonical SMILES for 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is C/C(N)=N\C(CCCCN=C(N)N)C(=O)CCCOCCOCCOC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The InChIKey is GKANNPAXFAXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77N5O6/c1-30(2)11-9-12-31(3)36-17-18-37-35-16-15-33-29-34(19-21-43(33,5)38(35)20-22-44(36,37)6)55-42(51)54-28-27-53-26-25-52-24-10-14-40(50)39(49-32(4)45)13-7-8-23-48-41(46)47/h15,30-31,34-39H,7-14,16-29H2,1-6H3,(H2,45,49)(H4,46,47,48).

What are the key properties of 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 772.13 g/mol, XLogP of 8.12, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(1-aminoethylideneamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 58545087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).