CID 177325159

C18H33BNO8P — CID 177325159

IUPAC—
SMILES[B]C1CC(OP(=O)(O)OCCCCCCNC(=O)CCC=O)C(COC(C)C)O1
InChIInChI=1S/C18H33BNO8P/c1-14(2)25-13-16-15(12-17(19)27-16)28-29(23,24)26-11-6-4-3-5-9-20-18(22)8-7-10-21/h10,14-17H,3-9,11-13H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyMPBZMEVDUKFLMY-UHFFFAOYSA-N
MW433.25 g/mol
LogP1.85
Rot. Bonds16

About CID 177325159

CID 177325159 (PubChem CID 177325159) has the molecular formula C18H33BNO8P and a molecular weight of 433.25 g/mol.

Molecular Properties

Compound NameCID 177325159
PubChem CID177325159
Molecular FormulaC18H33BNO8P
Molecular Weight433.25 g/mol
Exact Mass433.20
IUPAC Name—
SMILES[B]C1CC(OP(=O)(O)OCCCCCCNC(=O)CCC=O)C(COC(C)C)O1
InChIInChI=1S/C18H33BNO8P/c1-14(2)25-13-16-15(12-17(19)27-16)28-29(23,24)26-11-6-4-3-5-9-20-18(22)8-7-10-21/h10,14-17H,3-9,11-13H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyMPBZMEVDUKFLMY-UHFFFAOYSA-N
XLogP1.85
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 177325159?
The IUPAC name of CID 177325159 (CID 177325159) is not available.
What is the SMILES notation for CID 177325159?
The canonical SMILES for CID 177325159 is [B]C1CC(OP(=O)(O)OCCCCCCNC(=O)CCC=O)C(COC(C)C)O1.
What is the InChIKey of CID 177325159?
The InChIKey is MPBZMEVDUKFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BNO8P/c1-14(2)25-13-16-15(12-17(19)27-16)28-29(23,24)26-11-6-4-3-5-9-20-18(22)8-7-10-21/h10,14-17H,3-9,11-13H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of CID 177325159?
CID 177325159 has a molecular weight of 433.25 g/mol, XLogP of 1.85, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177325159 is sourced from PubChem (CID 177325159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).