[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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

C43H78N8O5 — CID 90729975

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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 90729975) has the molecular formula C43H78N8O5 and a molecular weight of 787.15 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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 90729975
• Molecular Formula: C43H78N8O5
• Molecular Weight: 787.15 g/mol
• Exact Mass: 786.61
• 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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCNC5OC5C(CCCCN=C(N)N)N=C(N)N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C43H78N8O5/c1-28(2)9-8-10-29(3)33-14-15-34-32-13-12-30-27-31(16-18-42(30,4)35(32)17-19-43(33,34)5)55-41(52)50-22-24-54-26-25-53-23-21-48-38-37(56-38)36(51-40(46)47)11-6-7-20-49-39(44)45/h12,28-29,31-38,48H,6-11,13-27H2,1-5H3,(H,50,52)(H4,44,45,49)(H4,46,47,51)
• InChIKey: PXIAVDZTPHLPGQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 210.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Three-membered_heterocycle', '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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 90729975) 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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCNC5OC5C(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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is PXIAVDZTPHLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N8O5/c1-28(2)9-8-10-29(3)33-14-15-34-32-13-12-30-27-31(16-18-42(30,4)35(32)17-19-43(33,34)5)55-41(52)50-22-24-54-26-25-53-23-21-48-38-37(56-38)36(51-40(46)47)11-6-7-20-49-39(44)45/h12,28-29,31-38,48H,6-11,13-27H2,1-5H3,(H,50,52)(H4,44,45,49)(H4,46,47,51).

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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 787.15 g/mol, XLogP of 5.56, 23 rotatable bonds, 6 hydrogen bond donors, and 8 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-[2-[[3-[1,5-bis(diaminomethylideneamino)pentyl]oxiran-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 90729975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).