[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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

C107H184N10O7 — CID 118227659

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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 118227659) has the molecular formula C107H184N10O7 and a molecular weight of 1722.71 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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• PubChem CID: 118227659
• Molecular Formula: C107H184N10O7
• Molecular Weight: 1722.71 g/mol
• Exact Mass: 1721.43
• 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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCN(CCCCN(CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCCNC(=O)C5(N)C6C(CNC(N)N)C65)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C107H184N10O7/c1-69(2)25-18-28-72(7)85-37-40-88-81-34-31-75-65-78(43-49-101(75,10)91(81)46-52-104(85,88)13)122-98(119)112-56-22-62-116(61-21-55-111-96(118)107(110)94-84(95(94)107)68-115-97(108)109)59-16-17-60-117(63-23-57-113-99(120)123-79-44-50-102(11)76(66-79)32-35-82-89-41-38-86(73(8)29-19-26-70(3)4)105(89,14)53-47-92(82)102)64-24-58-114-100(121)124-80-45-51-103(12)77(67-80)33-36-83-90-42-39-87(74(9)30-20-27-71(5)6)106(90,15)54-48-93(83)103/h31-33,69-74,78-95,97,115H,16-30,34-68,108-110H2,1-15H3,(H,111,118)(H,112,119)(H,113,120)(H,114,121)
• InChIKey: DYGRQZXUUGDGIH-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 240.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.71
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (CID 118227659) 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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCN(CCCCN(CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCCNC(=O)C5(N)C6C(CNC(N)N)C65)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The InChIKey is DYGRQZXUUGDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H184N10O7/c1-69(2)25-18-28-72(7)85-37-40-88-81-34-31-75-65-78(43-49-101(75,10)91(81)46-52-104(85,88)13)122-98(119)112-56-22-62-116(61-21-55-111-96(118)107(110)94-84(95(94)107)68-115-97(108)109)59-16-17-60-117(63-23-57-113-99(120)123-79-44-50-102(11)76(66-79)32-35-82-89-41-38-86(73(8)29-19-26-70(3)4)105(89,14)53-47-92(82)102)64-24-58-114-100(121)124-80-45-51-103(12)77(67-80)33-36-83-90-42-39-87(74(9)30-20-27-71(5)6)106(90,15)54-48-93(83)103/h31-33,69-74,78-95,97,115H,16-30,34-68,108-110H2,1-15H3,(H,111,118)(H,112,119)(H,113,120)(H,114,121).

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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 1722.71 g/mol, XLogP of 21.82, 43 rotatable bonds, 8 hydrogen bond donors, and 13 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-[3-[3-[[2-amino-4-[(diaminomethylamino)methyl]bicyclo[1.1.0]butane-2-carbonyl]amino]propyl-[4-[bis[3-[[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]oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 118227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).