4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

C36H54N4O7 — CID 44616926

About 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44616926) has the molecular formula C36H54N4O7 and a molecular weight of 654.85 g/mol. Its IUPAC name is 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44616926
• Molecular Formula: C36H54N4O7
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.40
• IUPAC Name: 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1
• InChI: InChI=1S/C36H54N4O7/c1-25-21-40(26(2)24-41)35(43)31-20-30(37-34(42)11-9-18-38(4)5)16-17-32(31)47-27(3)10-7-8-19-46-33(25)23-39(6)22-28-12-14-29(15-13-28)36(44)45/h12-17,20,25-27,33,41H,7-11,18-19,21-24H2,1-6H3,(H,37,42)(H,44,45)/t25-,26-,27-,33+/m1/s1
• InChIKey: VOJPPWHIXRGFRR-CDNUTCOBSA-N
• XLogP: 4.59
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 44616926) is 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1.

What is the InChIKey of 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is VOJPPWHIXRGFRR-CDNUTCOBSA-N. The full InChI is InChI=1S/C36H54N4O7/c1-25-21-40(26(2)24-41)35(43)31-20-30(37-34(42)11-9-18-38(4)5)16-17-32(31)47-27(3)10-7-8-19-46-33(25)23-39(6)22-28-12-14-29(15-13-28)36(44)45/h12-17,20,25-27,33,41H,7-11,18-19,21-24H2,1-6H3,(H,37,42)(H,44,45)/t25-,26-,27-,33+/m1/s1.

What are the key properties of 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 654.85 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R,9R,10R)-16-[4-(dimethylamino)butanoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44616926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).