CID 169069435

C31H58BNO7 — CID 169069435

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@H](OC)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C31H58BNO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(35)39-25-27(34)33-22-19-16-17-20-23-38-30-29(37-3)26(24-36-2)40-31(30)32/h26,29-31H,4-25H2,1-3H3,(H,33,34)/t26-,29+,30?,31-/m1/s1
InChIKeyBMJSOUIGZBVYNH-XEZJOEBGSA-N
MW567.62 g/mol
LogP5.63
Rot. Bonds27

About CID 169069435

CID 169069435 (PubChem CID 169069435) has the molecular formula C31H58BNO7 and a molecular weight of 567.62 g/mol.

Molecular Properties

Compound NameCID 169069435
PubChem CID169069435
Molecular FormulaC31H58BNO7
Molecular Weight567.62 g/mol
Exact Mass567.43
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@H](OC)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C31H58BNO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(35)39-25-27(34)33-22-19-16-17-20-23-38-30-29(37-3)26(24-36-2)40-31(30)32/h26,29-31H,4-25H2,1-3H3,(H,33,34)/t26-,29+,30?,31-/m1/s1
InChIKeyBMJSOUIGZBVYNH-XEZJOEBGSA-N
XLogP5.63
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 169069435?
The IUPAC name of CID 169069435 (CID 169069435) is not available.
What is the SMILES notation for CID 169069435?
The canonical SMILES for CID 169069435 is [B][C@@H]1O[C@H](COC)[C@H](OC)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of CID 169069435?
The InChIKey is BMJSOUIGZBVYNH-XEZJOEBGSA-N. The full InChI is InChI=1S/C31H58BNO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28(35)39-25-27(34)33-22-19-16-17-20-23-38-30-29(37-3)26(24-36-2)40-31(30)32/h26,29-31H,4-25H2,1-3H3,(H,33,34)/t26-,29+,30?,31-/m1/s1.
What are the key properties of CID 169069435?
CID 169069435 has a molecular weight of 567.62 g/mol, XLogP of 5.63, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169069435 is sourced from PubChem (CID 169069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).