CID 58533918

C24H35BNO12P — CID 58533918

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1
InChIInChI=1S/C24H35BNO12P/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/h6-9,14,17-19,22-24H,10-13H2,1-5H3,(H,26,27)/t14-,17?,18+,19+,22?,23?,24-,39?/m0/s1
InChIKeyLOLRDJNYFNYNBG-LOGYJFBBSA-N
MW571.33 g/mol
LogP1.07
Rot. Bonds15

About CID 58533918

CID 58533918 (PubChem CID 58533918) has the molecular formula C24H35BNO12P and a molecular weight of 571.33 g/mol.

Molecular Properties

Compound NameCID 58533918
PubChem CID58533918
Molecular FormulaC24H35BNO12P
Molecular Weight571.33 g/mol
Exact Mass571.20
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1
InChIInChI=1S/C24H35BNO12P/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/h6-9,14,17-19,22-24H,10-13H2,1-5H3,(H,26,27)/t14-,17?,18+,19+,22?,23?,24-,39?/m0/s1
InChIKeyLOLRDJNYFNYNBG-LOGYJFBBSA-N
XLogP1.07
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 58533918?
The IUPAC name of CID 58533918 (CID 58533918) is not available.
What is the SMILES notation for CID 58533918?
The canonical SMILES for CID 58533918 is [B][C@H]1CC(OC)[C@@H](COP(OC)OC2C(OC(=O)COc3ccc(OCC(=O)NC)cc3)[C@H](C)O[C@@H]2OC)O1.
What is the InChIKey of CID 58533918?
The InChIKey is LOLRDJNYFNYNBG-LOGYJFBBSA-N. The full InChI is InChI=1S/C24H35BNO12P/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/h6-9,14,17-19,22-24H,10-13H2,1-5H3,(H,26,27)/t14-,17?,18+,19+,22?,23?,24-,39?/m0/s1.
What are the key properties of CID 58533918?
CID 58533918 has a molecular weight of 571.33 g/mol, XLogP of 1.07, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533918 is sourced from PubChem (CID 58533918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).