CID 169427175

C34H35BNO14S — CID 169427175

IUPAC—
SMILESC.N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.[B]
InChIInChI=1S/C33H31NO14S.CH4.B/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11;;/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46);1H4;/t14-,26+,27+,28-,29+,30+,32-;;/m0../s1
InChIKeyVGDKSDQWJRZISA-GZJYRHLJSA-N
MW724.53 g/mol
LogP2.89
Rot. Bonds7

About CID 169427175

CID 169427175 (PubChem CID 169427175) has the molecular formula C34H35BNO14S and a molecular weight of 724.53 g/mol.

Molecular Properties

Compound NameCID 169427175
PubChem CID169427175
Molecular FormulaC34H35BNO14S
Molecular Weight724.53 g/mol
Exact Mass724.19
IUPAC Name—
SMILESC.N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.[B]
InChIInChI=1S/C33H31NO14S.CH4.B/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11;;/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46);1H4;/t14-,26+,27+,28-,29+,30+,32-;;/m0../s1
InChIKeyVGDKSDQWJRZISA-GZJYRHLJSA-N
XLogP2.89
TPSA284.08 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.53
LogP ≤ 52.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169427175?
The IUPAC name of CID 169427175 (CID 169427175) is not available.
What is the SMILES notation for CID 169427175?
The canonical SMILES for CID 169427175 is C.N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.[B].
What is the InChIKey of CID 169427175?
The InChIKey is VGDKSDQWJRZISA-GZJYRHLJSA-N. The full InChI is InChI=1S/C33H31NO14S.CH4.B/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11;;/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46);1H4;/t14-,26+,27+,28-,29+,30+,32-;;/m0../s1.
What are the key properties of CID 169427175?
CID 169427175 has a molecular weight of 724.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169427175 is sourced from PubChem (CID 169427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).