CID 178105762

C42H62BN7O7 — CID 178105762

IUPAC—
SMILESC=C[C@@H]([C@@H]1CCCN1C)n1nc(CC)c2c(N3C[C@](C)(O)CC[C@@H]3CCB3OC(C)(C)C(C)(C)O3)nc(-c3noc4c3CCOC43CCCCC34OCCO4)nc21
InChIInChI=1S/C42H62BN7O7/c1-9-29-32-36(49-26-40(7,51)20-15-27(49)16-21-43-56-38(3,4)39(5,6)57-43)44-35(45-37(32)50(46-29)30(10-2)31-14-13-22-48(31)8)33-28-17-23-52-41(34(28)55-47-33)18-11-12-19-42(41)53-24-25-54-42/h10,27,30-31,51H,2,9,11-26H2,1,3-8H3/t27-,30+,31+,40-,41?/m1/s1
InChIKeyHKDKLKCYFPSQPH-PQDSBDKBSA-N
MW787.81 g/mol
LogP6.15
Rot. Bonds9

About CID 178105762

CID 178105762 (PubChem CID 178105762) has the molecular formula C42H62BN7O7 and a molecular weight of 787.81 g/mol.

Molecular Properties

Compound NameCID 178105762
PubChem CID178105762
Molecular FormulaC42H62BN7O7
Molecular Weight787.81 g/mol
Exact Mass787.48
IUPAC Name—
SMILESC=C[C@@H]([C@@H]1CCCN1C)n1nc(CC)c2c(N3C[C@](C)(O)CC[C@@H]3CCB3OC(C)(C)C(C)(C)O3)nc(-c3noc4c3CCOC43CCCCC34OCCO4)nc21
InChIInChI=1S/C42H62BN7O7/c1-9-29-32-36(49-26-40(7,51)20-15-27(49)16-21-43-56-38(3,4)39(5,6)57-43)44-35(45-37(32)50(46-29)30(10-2)31-14-13-22-48(31)8)33-28-17-23-52-41(34(28)55-47-33)18-11-12-19-42(41)53-24-25-54-42/h10,27,30-31,51H,2,9,11-26H2,1,3-8H3/t27-,30+,31+,40-,41?/m1/s1
InChIKeyHKDKLKCYFPSQPH-PQDSBDKBSA-N
XLogP6.15
TPSA142.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.81
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178105762?
The IUPAC name of CID 178105762 (CID 178105762) is not available.
What is the SMILES notation for CID 178105762?
The canonical SMILES for CID 178105762 is C=C[C@@H]([C@@H]1CCCN1C)n1nc(CC)c2c(N3C[C@](C)(O)CC[C@@H]3CCB3OC(C)(C)C(C)(C)O3)nc(-c3noc4c3CCOC43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178105762?
The InChIKey is HKDKLKCYFPSQPH-PQDSBDKBSA-N. The full InChI is InChI=1S/C42H62BN7O7/c1-9-29-32-36(49-26-40(7,51)20-15-27(49)16-21-43-56-38(3,4)39(5,6)57-43)44-35(45-37(32)50(46-29)30(10-2)31-14-13-22-48(31)8)33-28-17-23-52-41(34(28)55-47-33)18-11-12-19-42(41)53-24-25-54-42/h10,27,30-31,51H,2,9,11-26H2,1,3-8H3/t27-,30+,31+,40-,41?/m1/s1.
What are the key properties of CID 178105762?
CID 178105762 has a molecular weight of 787.81 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105762 is sourced from PubChem (CID 178105762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).