CID 89033318

C36H38BNO10 — CID 89033318

IUPAC—
SMILES[B]c1cccc(C(=O)O[C@H]2CC3C(C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)O[C@@]32C)c1
InChIInChI=1S/C36H38BNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26?,27-,28-,30?,31?,34-,35?,36+/m0/s1
InChIKeyZAUNXJYGIQBTBT-RRLBYADUSA-N
MW655.51 g/mol
LogP3.84
Rot. Bonds6

About CID 89033318

CID 89033318 (PubChem CID 89033318) has the molecular formula C36H38BNO10 and a molecular weight of 655.51 g/mol.

Molecular Properties

Compound NameCID 89033318
PubChem CID89033318
Molecular FormulaC36H38BNO10
Molecular Weight655.51 g/mol
Exact Mass655.26
IUPAC Name—
SMILES[B]c1cccc(C(=O)O[C@H]2CC3C(C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)O[C@@]32C)c1
InChIInChI=1S/C36H38BNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26?,27-,28-,30?,31?,34-,35?,36+/m0/s1
InChIKeyZAUNXJYGIQBTBT-RRLBYADUSA-N
XLogP3.84
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 89033318 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89033318?
The IUPAC name of CID 89033318 (CID 89033318) is not available.
What is the SMILES notation for CID 89033318?
The canonical SMILES for CID 89033318 is [B]c1cccc(C(=O)O[C@H]2CC3C(C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)O[C@@]32C)c1.
What is the InChIKey of CID 89033318?
The InChIKey is ZAUNXJYGIQBTBT-RRLBYADUSA-N. The full InChI is InChI=1S/C36H38BNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)21-8-6-10-23(37)14-21)36(5)31(34(26,3)12-11-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)22-9-7-13-38-17-22/h6-10,13-15,17,26-28,30-31,41H,11-12,16,18H2,1-5H3/t26?,27-,28-,30?,31?,34-,35?,36+/m0/s1.
What are the key properties of CID 89033318?
CID 89033318 has a molecular weight of 655.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89033318 is sourced from PubChem (CID 89033318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).