CID 159070075

C21H30B2O16P2-2 — CID 159070075

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COP(=O)([O-])OC3[C@@H]4OC[C@]3(COC)O[C@H]4[B])CO[C@H]1C2OP(=O)([O-])OC[C@]12CO[C@@H](C1OC)[C@H](C)O2
InChIInChI=1S/C21H32B2O16P2/c1-10-11-14(29-3)20(35-10,6-30-11)8-33-40(24,25)39-16-13-18(23)37-21(16,7-32-13)9-34-41(26,27)38-15-12-17(22)36-19(15,4-28-2)5-31-12/h10-18H,4-9H2,1-3H3,(H,24,25)(H,26,27)/p-2/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1
InChIKeyFBOQYFSKUCSWNJ-DLZPQGDTSA-L
MW622.03 g/mol
LogP-2.73
Rot. Bonds13

About CID 159070075

CID 159070075 (PubChem CID 159070075) has the molecular formula C21H30B2O16P2-2 and a molecular weight of 622.03 g/mol.

Molecular Properties

Compound NameCID 159070075
PubChem CID159070075
Molecular FormulaC21H30B2O16P2-2
Molecular Weight622.03 g/mol
Exact Mass622.12
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COP(=O)([O-])OC3[C@@H]4OC[C@]3(COC)O[C@H]4[B])CO[C@H]1C2OP(=O)([O-])OC[C@]12CO[C@@H](C1OC)[C@H](C)O2
InChIInChI=1S/C21H32B2O16P2/c1-10-11-14(29-3)20(35-10,6-30-11)8-33-40(24,25)39-16-13-18(23)37-21(16,7-32-13)9-34-41(26,27)38-15-12-17(22)36-19(15,4-28-2)5-31-12/h10-18H,4-9H2,1-3H3,(H,24,25)(H,26,27)/p-2/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1
InChIKeyFBOQYFSKUCSWNJ-DLZPQGDTSA-L
XLogP-2.73
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.03
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 159070075 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159070075?
The IUPAC name of CID 159070075 (CID 159070075) is not available.
What is the SMILES notation for CID 159070075?
The canonical SMILES for CID 159070075 is [B][C@@H]1O[C@@]2(COP(=O)([O-])OC3[C@@H]4OC[C@]3(COC)O[C@H]4[B])CO[C@H]1C2OP(=O)([O-])OC[C@]12CO[C@@H](C1OC)[C@H](C)O2.
What is the InChIKey of CID 159070075?
The InChIKey is FBOQYFSKUCSWNJ-DLZPQGDTSA-L. The full InChI is InChI=1S/C21H32B2O16P2/c1-10-11-14(29-3)20(35-10,6-30-11)8-33-40(24,25)39-16-13-18(23)37-21(16,7-32-13)9-34-41(26,27)38-15-12-17(22)36-19(15,4-28-2)5-31-12/h10-18H,4-9H2,1-3H3,(H,24,25)(H,26,27)/p-2/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of CID 159070075?
CID 159070075 has a molecular weight of 622.03 g/mol, XLogP of -2.73, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159070075 is sourced from PubChem (CID 159070075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).