CID 58700125

C35H54BO7P — CID 58700125

IUPAC—
SMILES[B]P(C)O[C@@H](C/C=C/[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)OCOC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C35H54BO7P/c1-8-9-12-30-13-10-15-33(42-30)24-29(4)21-28(3)23-31(40-25-37-5)14-11-16-35(43-44(7)36)34(41-26-38-6)18-17-32-22-27(2)19-20-39-32/h10-11,13-14,17-19,29-35H,3,12,15-16,20-26H2,1-2,4-7H3/b14-11+,18-17+/t29-,30+,31+,32+,33-,34-,35-,44?/m0/s1
InChIKeyDDXUGLIVXMWOEG-XHPBWXOYSA-N
MW628.60 g/mol
LogP7.19
Rot. Bonds21

About CID 58700125

CID 58700125 (PubChem CID 58700125) has the molecular formula C35H54BO7P and a molecular weight of 628.60 g/mol.

Molecular Properties

Compound NameCID 58700125
PubChem CID58700125
Molecular FormulaC35H54BO7P
Molecular Weight628.60 g/mol
Exact Mass628.37
IUPAC Name—
SMILES[B]P(C)O[C@@H](C/C=C/[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)OCOC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C35H54BO7P/c1-8-9-12-30-13-10-15-33(42-30)24-29(4)21-28(3)23-31(40-25-37-5)14-11-16-35(43-44(7)36)34(41-26-38-6)18-17-32-22-27(2)19-20-39-32/h10-11,13-14,17-19,29-35H,3,12,15-16,20-26H2,1-2,4-7H3/b14-11+,18-17+/t29-,30+,31+,32+,33-,34-,35-,44?/m0/s1
InChIKeyDDXUGLIVXMWOEG-XHPBWXOYSA-N
XLogP7.19
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58700125?
The IUPAC name of CID 58700125 (CID 58700125) is not available.
What is the SMILES notation for CID 58700125?
The canonical SMILES for CID 58700125 is [B]P(C)O[C@@H](C/C=C/[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)OCOC)[C@H](/C=C/[C@@H]1CC(C)=CCO1)OCOC.
What is the InChIKey of CID 58700125?
The InChIKey is DDXUGLIVXMWOEG-XHPBWXOYSA-N. The full InChI is InChI=1S/C35H54BO7P/c1-8-9-12-30-13-10-15-33(42-30)24-29(4)21-28(3)23-31(40-25-37-5)14-11-16-35(43-44(7)36)34(41-26-38-6)18-17-32-22-27(2)19-20-39-32/h10-11,13-14,17-19,29-35H,3,12,15-16,20-26H2,1-2,4-7H3/b14-11+,18-17+/t29-,30+,31+,32+,33-,34-,35-,44?/m0/s1.
What are the key properties of CID 58700125?
CID 58700125 has a molecular weight of 628.60 g/mol, XLogP of 7.19, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58700125 is sourced from PubChem (CID 58700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).