[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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate

C43H77N7O5 — CID 58545093

About [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate

[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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate (PubChem CID 58545093) has the molecular formula C43H77N7O5 and a molecular weight of 772.13 g/mol. Its IUPAC name is [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate
• PubChem CID: 58545093
• Molecular Formula: C43H77N7O5
• Molecular Weight: 772.13 g/mol
• Exact Mass: 771.60
• IUPAC Name: [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCCC(=O)C(CCCCN=C(N)N)N=C(N)N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C43H77N7O5/c1-29(2)10-8-11-30(3)34-16-17-35-33-15-14-31-28-32(18-20-42(31,4)36(33)19-21-43(34,35)5)55-41(52)49-23-25-54-27-26-53-24-9-13-38(51)37(50-40(46)47)12-6-7-22-48-39(44)45/h14,29-30,32-37H,6-13,15-28H2,1-5H3,(H,49,52)(H4,44,45,48)(H4,46,47,50)
• InChIKey: DXPZTLQJKSWEBF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 202.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.13
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate (CID 58545093) is [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCCC(=O)C(CCCCN=C(N)N)N=C(N)N)CCC4(C)C3CCC12C.

What is the InChIKey of [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate?

The InChIKey is DXPZTLQJKSWEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N7O5/c1-29(2)10-8-11-30(3)34-16-17-35-33-15-14-31-28-32(18-20-42(31,4)36(33)19-21-43(34,35)5)55-41(52)49-23-25-54-27-26-53-24-9-13-38(51)37(50-40(46)47)12-6-7-22-48-39(44)45/h14,29-30,32-37H,6-13,15-28H2,1-5H3,(H,49,52)(H4,44,45,48)(H4,46,47,50).

What are the key properties of [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate?

[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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate has a molecular weight of 772.13 g/mol, XLogP of 6.59, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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] N-[2-[2-[5,9-bis(diaminomethylideneamino)-4-oxononoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).