[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-5-(diaminomethylamino)pentanoyl]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

C106H186N10O7 — CID 89183000

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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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 89183000) has the molecular formula C106H186N10O7 and a molecular weight of 1712.72 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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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: 89183000
• Molecular Formula: C106H186N10O7
• Molecular Weight: 1712.72 g/mol
• Exact Mass: 1711.45
• 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-5-(diaminomethylamino)pentanoyl]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)C(N)CCCNC(N)N)CCCNC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C106H186N10O7/c1-71(2)26-18-29-74(7)86-39-42-89-83-36-33-77-68-80(45-51-101(77,10)92(83)48-54-104(86,89)13)121-98(118)112-59-23-65-115(64-22-58-110-96(117)95(107)32-21-57-111-97(108)109)62-16-17-63-116(66-24-60-113-99(119)122-81-46-52-102(11)78(69-81)34-37-84-90-43-40-87(75(8)30-19-27-72(3)4)105(90,14)55-49-93(84)102)67-25-61-114-100(120)123-82-47-53-103(12)79(70-82)35-38-85-91-44-41-88(76(9)31-20-28-73(5)6)106(91,15)56-50-94(85)103/h33-35,71-76,80-95,97,111H,16-32,36-70,107-109H2,1-15H3,(H,110,117)(H,112,118)(H,113,119)(H,114,120)
• InChIKey: AAROKOOBEFNFNN-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 240.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1712.72
LogP ≤ 5	22.35
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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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 89183000) 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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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)C(N)CCCNC(N)N)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-5-(diaminomethylamino)pentanoyl]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 AAROKOOBEFNFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H186N10O7/c1-71(2)26-18-29-74(7)86-39-42-89-83-36-33-77-68-80(45-51-101(77,10)92(83)48-54-104(86,89)13)121-98(118)112-59-23-65-115(64-22-58-110-96(117)95(107)32-21-57-111-97(108)109)62-16-17-63-116(66-24-60-113-99(119)122-81-46-52-102(11)78(69-81)34-37-84-90-43-40-87(75(8)30-19-27-72(3)4)105(90,14)55-49-93(84)102)67-25-61-114-100(120)123-82-47-53-103(12)79(70-82)35-38-85-91-44-41-88(76(9)31-20-28-73(5)6)106(91,15)56-50-94(85)103/h33-35,71-76,80-95,97,111H,16-32,36-70,107-109H2,1-15H3,(H,110,117)(H,112,118)(H,113,119)(H,114,120).

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-5-(diaminomethylamino)pentanoyl]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-5-(diaminomethylamino)pentanoyl]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 1712.72 g/mol, XLogP of 22.35, 45 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-5-(diaminomethylamino)pentanoyl]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 89183000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).