CID 158232994

C38H57BN4O11P2 — CID 158232994

IUPAC—
SMILESCC(C)CC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC3(CCCC3)C[N+]1(CCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)CC1(CCCC1)O2
InChIInChI=1S/C38H57BN4O11P2/c1-28(2)21-30(23-34(45)32(22-29-11-4-3-5-12-29)42-36(46)33-25-40-18-19-41-33)39-43(26-37(53-39)14-6-7-15-37,27-38(54-39)16-8-9-17-38)20-10-13-31(44)24-35(55(47,48)49)56(50,51)52/h3-5,11-12,18-19,25,28,30,32,35H,6-10,13-17,20-24,26-27H2,1-2H3,(H,42,46)(H2,47,48,49)(H2,50,51,52)/t30?,32-,39?,43?/m0/s1
InChIKeyJDLIWPANQOYMGH-LVQVUXFASA-N
MW818.65 g/mol
LogP5.06
Rot. Bonds18

About CID 158232994

CID 158232994 (PubChem CID 158232994) has the molecular formula C38H57BN4O11P2 and a molecular weight of 818.65 g/mol.

Molecular Properties

Compound NameCID 158232994
PubChem CID158232994
Molecular FormulaC38H57BN4O11P2
Molecular Weight818.65 g/mol
Exact Mass818.36
IUPAC Name—
SMILESCC(C)CC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC3(CCCC3)C[N+]1(CCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)CC1(CCCC1)O2
InChIInChI=1S/C38H57BN4O11P2/c1-28(2)21-30(23-34(45)32(22-29-11-4-3-5-12-29)42-36(46)33-25-40-18-19-41-33)39-43(26-37(53-39)14-6-7-15-37,27-38(54-39)16-8-9-17-38)20-10-13-31(44)24-35(55(47,48)49)56(50,51)52/h3-5,11-12,18-19,25,28,30,32,35H,6-10,13-17,20-24,26-27H2,1-2H3,(H,42,46)(H2,47,48,49)(H2,50,51,52)/t30?,32-,39?,43?/m0/s1
InChIKeyJDLIWPANQOYMGH-LVQVUXFASA-N
XLogP5.06
TPSA222.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.65
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158232994?
The IUPAC name of CID 158232994 (CID 158232994) is not available.
What is the SMILES notation for CID 158232994?
The canonical SMILES for CID 158232994 is CC(C)CC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC3(CCCC3)C[N+]1(CCCC(=O)CC(P(=O)(O)O)P(=O)(O)O)CC1(CCCC1)O2.
What is the InChIKey of CID 158232994?
The InChIKey is JDLIWPANQOYMGH-LVQVUXFASA-N. The full InChI is InChI=1S/C38H57BN4O11P2/c1-28(2)21-30(23-34(45)32(22-29-11-4-3-5-12-29)42-36(46)33-25-40-18-19-41-33)39-43(26-37(53-39)14-6-7-15-37,27-38(54-39)16-8-9-17-38)20-10-13-31(44)24-35(55(47,48)49)56(50,51)52/h3-5,11-12,18-19,25,28,30,32,35H,6-10,13-17,20-24,26-27H2,1-2H3,(H,42,46)(H2,47,48,49)(H2,50,51,52)/t30?,32-,39?,43?/m0/s1.
What are the key properties of CID 158232994?
CID 158232994 has a molecular weight of 818.65 g/mol, XLogP of 5.06, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158232994 is sourced from PubChem (CID 158232994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).