[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane

C79H114BBr3N8O11 — CID 160771203

About [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane

[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane (PubChem CID 160771203) has the molecular formula C79H114BBr3N8O11 and a molecular weight of 1602.35 g/mol. Its IUPAC name is [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane.

Molecular Properties

• Compound Name: [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane
• PubChem CID: 160771203
• Molecular Formula: C79H114BBr3N8O11
• Molecular Weight: 1602.35 g/mol
• Exact Mass: 1598.63
• IUPAC Name: [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane
• SMILES: BrB(Br)Br.C.C.C.CC(=O)O[C@@]12CC(=[N+]=[N-])C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(C)C(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.CC(C)C(N)=O.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](NC(=O)C(C)C)C(=O)C3
• InChI: InChI=1S/C25H34N2O3.C24H32N2O4.C23H27N3O3.C4H9NO.3CH4.BBr3/c1-15(2)23(29)26-20-12-25(30)22-11-18-7-4-16(3)10-19(18)24(25,13-21(20)28)8-9-27(22)14-17-5-6-17;1-14(2)22(29)25-19-11-24(30)21-9-16-5-6-17(27)10-18(16)23(24,12-20(19)28)7-8-26(21)13-15-3-4-15;1-14-3-6-17-10-21-23(29-15(2)27)11-19(25-24)20(28)12-22(23,18(17)9-14)7-8-26(21)13-16-4-5-16;1-3(2)4(5)6;;;;2-1(3)4/h4,7,10,15,17,20,22,30H,5-6,8-9,11-14H2,1-3H3,(H,26,29);5-6,10,14-15,19,21,27,30H,3-4,7-9,11-13H2,1-2H3,(H,25,29);3,6,9,16,21H,4-5,7-8,10-13H2,1-2H3;3H,1-2H3,(H2,5,6);3*1H4;/t20-,22+,24+,25+;19-,21+,23+,24+;21-,22-,23-;;;;;/m001...../s1
• InChIKey: RZIMRALRYOEIKZ-HZJJSTGYSA-N
• XLogP: 11.21
• TPSA: 285.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.35
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane?

The IUPAC name of [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane (CID 160771203) is [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane.

What is the SMILES notation for [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane?

The canonical SMILES for [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane is BrB(Br)Br.C.C.C.CC(=O)O[C@@]12CC(=[N+]=[N-])C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(C)C(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.CC(C)C(N)=O.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](NC(=O)C(C)C)C(=O)C3.

What is the InChIKey of [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane?

The InChIKey is RZIMRALRYOEIKZ-HZJJSTGYSA-N. The full InChI is InChI=1S/C25H34N2O3.C24H32N2O4.C23H27N3O3.C4H9NO.3CH4.BBr3/c1-15(2)23(29)26-20-12-25(30)22-11-18-7-4-16(3)10-19(18)24(25,13-21(20)28)8-9-27(22)14-17-5-6-17;1-14(2)22(29)25-19-11-24(30)21-9-16-5-6-17(27)10-18(16)23(24,12-20(19)28)7-8-26(21)13-15-3-4-15;1-14-3-6-17-10-21-23(29-15(2)27)11-19(25-24)20(28)12-22(23,18(17)9-14)7-8-26(21)13-16-4-5-16;1-3(2)4(5)6;;;;2-1(3)4/h4,7,10,15,17,20,22,30H,5-6,8-9,11-14H2,1-3H3,(H,26,29);5-6,10,14-15,19,21,27,30H,3-4,7-9,11-13H2,1-2H3,(H,25,29);3,6,9,16,21H,4-5,7-8,10-13H2,1-2H3;3H,1-2H3,(H2,5,6);3*1H4;/t20-,22+,24+,25+;19-,21+,23+,24+;21-,22-,23-;;;;;/m001...../s1.

What are the key properties of [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane?

[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane has a molecular weight of 1602.35 g/mol, XLogP of 11.21, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide;methane;2-methylpropanamide;tribromoborane is sourced from PubChem (CID 160771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).