CID 163057117

C32H28O12 — CID 163057117

IUPAC—
SMILESOc1ccc2c(c1)OCC1(Cc3cc(O)c(O)cc3-2)OC(O)C2(COc3cc(O)ccc3-c3cc(O)c(O)cc3C2)OC1O
InChIInChI=1S/C32H28O12/c33-17-1-3-19-21-9-25(37)23(35)5-15(21)11-31(13-41-27(19)7-17)29(39)44-32(30(40)43-31)12-16-6-24(36)26(38)10-22(16)20-4-2-18(34)8-28(20)42-14-32/h1-10,29-30,33-40H,11-14H2
InChIKeySTXCPHYYQFRWCD-UHFFFAOYSA-N
MW604.56 g/mol
LogP2.99
Rot. Bonds

About CID 163057117

CID 163057117 (PubChem CID 163057117) has the molecular formula C32H28O12 and a molecular weight of 604.56 g/mol.

Molecular Properties

Compound NameCID 163057117
PubChem CID163057117
Molecular FormulaC32H28O12
Molecular Weight604.56 g/mol
Exact Mass604.16
IUPAC Name—
SMILESOc1ccc2c(c1)OCC1(Cc3cc(O)c(O)cc3-2)OC(O)C2(COc3cc(O)ccc3-c3cc(O)c(O)cc3C2)OC1O
InChIInChI=1S/C32H28O12/c33-17-1-3-19-21-9-25(37)23(35)5-15(21)11-31(13-41-27(19)7-17)29(39)44-32(30(40)43-31)12-16-6-24(36)26(38)10-22(16)20-4-2-18(34)8-28(20)42-14-32/h1-10,29-30,33-40H,11-14H2
InChIKeySTXCPHYYQFRWCD-UHFFFAOYSA-N
XLogP2.99
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 52.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
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Frequently Asked Questions

What is the IUPAC name of CID 163057117?
The IUPAC name of CID 163057117 (CID 163057117) is not available.
What is the SMILES notation for CID 163057117?
The canonical SMILES for CID 163057117 is Oc1ccc2c(c1)OCC1(Cc3cc(O)c(O)cc3-2)OC(O)C2(COc3cc(O)ccc3-c3cc(O)c(O)cc3C2)OC1O.
What is the InChIKey of CID 163057117?
The InChIKey is STXCPHYYQFRWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O12/c33-17-1-3-19-21-9-25(37)23(35)5-15(21)11-31(13-41-27(19)7-17)29(39)44-32(30(40)43-31)12-16-6-24(36)26(38)10-22(16)20-4-2-18(34)8-28(20)42-14-32/h1-10,29-30,33-40H,11-14H2.
What are the key properties of CID 163057117?
CID 163057117 has a molecular weight of 604.56 g/mol, XLogP of 2.99, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163057117 is sourced from PubChem (CID 163057117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).