dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine

C84H148I2N6O7 — CID 159914137

About dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine

dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine (PubChem CID 159914137) has the molecular formula C84H148I2N6O7 and a molecular weight of 1607.95 g/mol. Its IUPAC name is dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine.

Molecular Properties

• Compound Name: dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine
• PubChem CID: 159914137
• Molecular Formula: C84H148I2N6O7
• Molecular Weight: 1607.95 g/mol
• Exact Mass: 1606.95
• IUPAC Name: dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine
• SMILES: C.C/N=N/C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(N)CC[C@]4(C)C3C[C@H](C)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(N=[N+]=[N-])CC[C@]4(C)C3C[C@H](C)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(O)CC[C@]4(C)C3C[C@H](C)[C@@]21C.II
• InChI: InChI=1S/C27H45N3O2.C27H47NO2.C27H46O3.C2H6N2.CH4.I2/c1-16(7-10-24(31)32-6)21-8-9-22-25-17(2)13-19-15-20(29-30-28)11-12-26(19,4)23(25)14-18(3)27(21,22)5;2*1-16(7-10-24(29)30-6)21-8-9-22-25-17(2)13-19-15-20(28)11-12-26(19,4)23(25)14-18(3)27(21,22)5;1-3-4-2;;1-2/h16-23,25H,7-15H2,1-6H3;16-23,25H,7-15,28H2,1-6H3;16-23,25,28H,7-15H2,1-6H3;1-2H3;1H4;/b;;;4-3+;;/t3*16?,17?,18-,19?,20?,21+,22?,23?,25?,26-,27+;;;/m000.../s1
• InChIKey: NXOFWVKWAFDWKJ-BNLVGMGLSA-N
• XLogP: 22.65
• TPSA: 198.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.95
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine?

The IUPAC name of dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine (CID 159914137) is dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine.

What is the SMILES notation for dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine?

The canonical SMILES for dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine is C.C/N=N/C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(N)CC[C@]4(C)C3C[C@H](C)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(N=[N+]=[N-])CC[C@]4(C)C3C[C@H](C)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C(C)CC4CC(O)CC[C@]4(C)C3C[C@H](C)[C@@]21C.II.

What is the InChIKey of dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine?

The InChIKey is NXOFWVKWAFDWKJ-BNLVGMGLSA-N. The full InChI is InChI=1S/C27H45N3O2.C27H47NO2.C27H46O3.C2H6N2.CH4.I2/c1-16(7-10-24(31)32-6)21-8-9-22-25-17(2)13-19-15-20(29-30-28)11-12-26(19,4)23(25)14-18(3)27(21,22)5;2*1-16(7-10-24(29)30-6)21-8-9-22-25-17(2)13-19-15-20(28)11-12-26(19,4)23(25)14-18(3)27(21,22)5;1-3-4-2;;1-2/h16-23,25H,7-15H2,1-6H3;16-23,25H,7-15,28H2,1-6H3;16-23,25,28H,7-15H2,1-6H3;1-2H3;1H4;/b;;;4-3+;;/t3*16?,17?,18-,19?,20?,21+,22?,23?,25?,26-,27+;;;/m000.../s1.

What are the key properties of dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine?

dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine has a molecular weight of 1607.95 g/mol, XLogP of 22.65, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyldiazene;methane;methyl 4-[(10S,12S,13R,17R)-3-amino-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-azido-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;molecular iodine is sourced from PubChem (CID 159914137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).