CID 15978765

C40H40Br2N2O12 — CID 15978765

About CID 15978765

CID 15978765 (PubChem CID 15978765) has the molecular formula C40H40Br2N2O12 and a molecular weight of 900.57 g/mol.

Molecular Properties

• Compound Name: CID 15978765
• PubChem CID: 15978765
• Molecular Formula: C40H40Br2N2O12
• Molecular Weight: 900.57 g/mol
• Exact Mass: 898.09
• IUPAC Name: —
• SMILES: COc1cc(Br)c2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]4(OC(C)=O)C[C@]12OC(=O)[C@@]1(C[C@@]3(OC(C)=O)[C@H]4Cc5c(Br)cc(OC)c6c5[C@@]3(CCN4C)[C@H]1O6)OC2=O
• InChI: InChI=1S/C40H40Br2N2O12/c1-17(45)53-39-15-37(31-35(39)7-9-43(3)25(39)11-19-21(41)13-23(49-5)29(51-31)27(19)35)33(47)56-38(34(48)55-37)16-40(54-18(2)46)26-12-20-22(42)14-24(50-6)30-28(20)36(40,32(38)52-30)8-10-44(26)4/h13-14,25-26,31-32H,7-12,15-16H2,1-6H3/t25-,26+,31-,32-,35+,36+,37+,38+,39-,40-/m1/s1
• InChIKey: QWDSJPXOELZUSJ-XMPLWBHLSA-N
• XLogP: 3.44
• TPSA: 148.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 15978765?

The IUPAC name of CID 15978765 (CID 15978765) is not available.

What is the SMILES notation for CID 15978765?

The canonical SMILES for CID 15978765 is COc1cc(Br)c2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]4(OC(C)=O)C[C@]12OC(=O)[C@@]1(C[C@@]3(OC(C)=O)[C@H]4Cc5c(Br)cc(OC)c6c5[C@@]3(CCN4C)[C@H]1O6)OC2=O.

What is the InChIKey of CID 15978765?

The InChIKey is QWDSJPXOELZUSJ-XMPLWBHLSA-N. The full InChI is InChI=1S/C40H40Br2N2O12/c1-17(45)53-39-15-37(31-35(39)7-9-43(3)25(39)11-19-21(41)13-23(49-5)29(51-31)27(19)35)33(47)56-38(34(48)55-37)16-40(54-18(2)46)26-12-20-22(42)14-24(50-6)30-28(20)36(40,32(38)52-30)8-10-44(26)4/h13-14,25-26,31-32H,7-12,15-16H2,1-6H3/t25-,26+,31-,32-,35+,36+,37+,38+,39-,40-/m1/s1.

What are the key properties of CID 15978765?

CID 15978765 has a molecular weight of 900.57 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 15978765 is sourced from PubChem (CID 15978765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).