CID 175631387

C30H59BN2O15 — CID 175631387

IUPAC—
SMILES[B]OC(CCO)C(O)C(O)CN(CCOCCOCCCCOCCOCCOCCOCCC(C)=O)CC(O)C(O)C(O)CCN=O
InChIInChI=1S/C30H59BN2O15/c1-24(35)6-12-44-16-19-47-21-20-46-18-15-43-11-3-2-10-42-14-17-45-13-8-33(22-26(37)29(39)25(36)4-7-32-41)23-27(38)30(40)28(48-31)5-9-34/h25-30,34,36-40H,2-23H2,1H3
InChIKeyVJMBHEQCCMPKJJ-UHFFFAOYSA-N
MW698.61 g/mol
LogP-2.04
Rot. Bonds37

About CID 175631387

CID 175631387 (PubChem CID 175631387) has the molecular formula C30H59BN2O15 and a molecular weight of 698.61 g/mol.

Molecular Properties

Compound NameCID 175631387
PubChem CID175631387
Molecular FormulaC30H59BN2O15
Molecular Weight698.61 g/mol
Exact Mass698.40
IUPAC Name—
SMILES[B]OC(CCO)C(O)C(O)CN(CCOCCOCCCCOCCOCCOCCOCCC(C)=O)CC(O)C(O)C(O)CCN=O
InChIInChI=1S/C30H59BN2O15/c1-24(35)6-12-44-16-19-47-21-20-46-18-15-43-11-3-2-10-42-14-17-45-13-8-33(22-26(37)29(39)25(36)4-7-32-41)23-27(38)30(40)28(48-31)5-9-34/h25-30,34,36-40H,2-23H2,1H3
InChIKeyVJMBHEQCCMPKJJ-UHFFFAOYSA-N
XLogP-2.04
TPSA235.73 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175631387?
The IUPAC name of CID 175631387 (CID 175631387) is not available.
What is the SMILES notation for CID 175631387?
The canonical SMILES for CID 175631387 is [B]OC(CCO)C(O)C(O)CN(CCOCCOCCCCOCCOCCOCCOCCC(C)=O)CC(O)C(O)C(O)CCN=O.
What is the InChIKey of CID 175631387?
The InChIKey is VJMBHEQCCMPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59BN2O15/c1-24(35)6-12-44-16-19-47-21-20-46-18-15-43-11-3-2-10-42-14-17-45-13-8-33(22-26(37)29(39)25(36)4-7-32-41)23-27(38)30(40)28(48-31)5-9-34/h25-30,34,36-40H,2-23H2,1H3.
What are the key properties of CID 175631387?
CID 175631387 has a molecular weight of 698.61 g/mol, XLogP of -2.04, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175631387 is sourced from PubChem (CID 175631387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).