CID 159070076

C21H32B2O16P2 — CID 159070076

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)/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1
InChIKeyFBOQYFSKUCSWNJ-DLZPQGDTSA-N
MW624.04 g/mol
LogP-1.47
Rot. Bonds13

About CID 159070076

CID 159070076 (PubChem CID 159070076) has the molecular formula C21H32B2O16P2 and a molecular weight of 624.04 g/mol.

Molecular Properties

Compound NameCID 159070076
PubChem CID159070076
Molecular FormulaC21H32B2O16P2
Molecular Weight624.04 g/mol
Exact Mass624.14
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)/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1
InChIKeyFBOQYFSKUCSWNJ-DLZPQGDTSA-N
XLogP-1.47
TPSA185.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.04
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 159070076?
The IUPAC name of CID 159070076 (CID 159070076) is not available.
What is the SMILES notation for CID 159070076?
The canonical SMILES for CID 159070076 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 159070076?
The InChIKey is FBOQYFSKUCSWNJ-DLZPQGDTSA-N. 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)/t10-,11+,12-,13-,14?,15?,16?,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of CID 159070076?
CID 159070076 has a molecular weight of 624.04 g/mol, XLogP of -1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159070076 is sourced from PubChem (CID 159070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).