CID 58533917

C24H34BNO12PW- — CID 58533917

IUPAC—
SMILES[B][C@H]1[CH-]C(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1.[W]
InChIInChI=1S/C24H34BNO12P.W/c1-14-22(37-21(28)13-33-16-8-6-15(7-9-16)32-12-20(27)26-2)23(24(30-4)35-14)38-39(31-5)34-11-18-17(29-3)10-19(25)36-18;/h6-10,14,17-19,22-24H,11-13H2,1-5H3,(H,26,27);/q-1;/t14-,17?,18+,19+,22?,23?,24-,39?;/m0./s1
InChIKeyQYBSMLKXBDWHMZ-FJCDTTJGSA-N
MW754.16 g/mol
LogP0.88
Rot. Bonds15

About CID 58533917

CID 58533917 (PubChem CID 58533917) has the molecular formula C24H34BNO12PW- and a molecular weight of 754.16 g/mol.

Molecular Properties

Compound NameCID 58533917
PubChem CID58533917
Molecular FormulaC24H34BNO12PW-
Molecular Weight754.16 g/mol
Exact Mass754.14
IUPAC Name—
SMILES[B][C@H]1[CH-]C(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1.[W]
InChIInChI=1S/C24H34BNO12P.W/c1-14-22(37-21(28)13-33-16-8-6-15(7-9-16)32-12-20(27)26-2)23(24(30-4)35-14)38-39(31-5)34-11-18-17(29-3)10-19(25)36-18;/h6-10,14,17-19,22-24H,11-13H2,1-5H3,(H,26,27);/q-1;/t14-,17?,18+,19+,22?,23?,24-,39?;/m0./s1
InChIKeyQYBSMLKXBDWHMZ-FJCDTTJGSA-N
XLogP0.88
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 58533917?
The IUPAC name of CID 58533917 (CID 58533917) is not available.
What is the SMILES notation for CID 58533917?
The canonical SMILES for CID 58533917 is [B][C@H]1[CH-]C(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1.[W].
What is the InChIKey of CID 58533917?
The InChIKey is QYBSMLKXBDWHMZ-FJCDTTJGSA-N. The full InChI is InChI=1S/C24H34BNO12P.W/c1-14-22(37-21(28)13-33-16-8-6-15(7-9-16)32-12-20(27)26-2)23(24(30-4)35-14)38-39(31-5)34-11-18-17(29-3)10-19(25)36-18;/h6-10,14,17-19,22-24H,11-13H2,1-5H3,(H,26,27);/q-1;/t14-,17?,18+,19+,22?,23?,24-,39?;/m0./s1.
What are the key properties of CID 58533917?
CID 58533917 has a molecular weight of 754.16 g/mol, XLogP of 0.88, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533917 is sourced from PubChem (CID 58533917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).