(1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride

C69H122Cl2N6O4S2 — CID 160549097

About (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride

(1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride (PubChem CID 160549097) has the molecular formula C69H122Cl2N6O4S2 and a molecular weight of 1234.81 g/mol. Its IUPAC name is (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride.

Molecular Properties

• Compound Name: (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride
• PubChem CID: 160549097
• Molecular Formula: C69H122Cl2N6O4S2
• Molecular Weight: 1234.81 g/mol
• Exact Mass: 1232.83
• IUPAC Name: (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/[NH+]=C(/N)CCCCS)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN)CCC4(C)C3CCC12C.[Cl-].[Cl-].[NH2+]=C1CCCS1
• InChI: InChI=1S/C35H61N3O2S.C30H52N2O2.C4H7NS.2ClH/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(16-18-34(26,4)31(28)17-19-35(29,30)5)40-33(39)38-21-20-37-32(36)11-6-7-22-41;1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(33)32-18-17-31)13-15-29(22,4)27(24)14-16-30(25,26)5;5-4-2-1-3-6-4;;/h12,24-25,27-31,41H,6-11,13-23H2,1-5H3,(H2,36,37)(H,38,39);9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33);5H,1-3H2;2*1H
• InChIKey: QZLWKJPGVKMPNS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 168.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.81
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride?

The IUPAC name of (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride (CID 160549097) is (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride.

What is the SMILES notation for (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride?

The canonical SMILES for (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/[NH+]=C(/N)CCCCS)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN)CCC4(C)C3CCC12C.[Cl-].[Cl-].[NH2+]=C1CCCS1.

What is the InChIKey of (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride?

The InChIKey is QZLWKJPGVKMPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N3O2S.C30H52N2O2.C4H7NS.2ClH/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(16-18-34(26,4)31(28)17-19-35(29,30)5)40-33(39)38-21-20-37-32(36)11-6-7-22-41;1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(33)32-18-17-31)13-15-29(22,4)27(24)14-16-30(25,26)5;5-4-2-1-3-6-4;;/h12,24-25,27-31,41H,6-11,13-23H2,1-5H3,(H2,36,37)(H,38,39);9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33);5H,1-3H2;2*1H.

What are the key properties of (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride?

(1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride has a molecular weight of 1234.81 g/mol, XLogP of 7.42, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-5-sulfanylpentylidene)-[2-[[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]ethyl]azanium;[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-aminoethyl)carbamate;thiolan-2-ylideneazanium;dichloride is sourced from PubChem (CID 160549097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).