CID 163147532

C38H36N2O18 — CID 163147532

IUPAC—
SMILESNC1C=CC(C2CCC3(Oc4cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c(O)c42)OC2(CC#CC4(C(=O)O)OC(OC2=O)C(O)C(O)C4O)C(O)C(O)C3O)=CN1
InChIInChI=1S/C38H36N2O18/c39-23-5-3-15(13-40-23)16-6-9-38(56-22-12-21-25(26(44)24(16)22)19(43)11-20(54-21)14-2-4-17(41)18(42)10-14)32(50)29(47)31(49)37(58-38)8-1-7-36(34(51)52)30(48)27(45)28(46)33(57-36)55-35(37)53/h2-5,10-13,16,23,27-33,40-42,44-50H,6,8-9,39H2,(H,51,52)
InChIKeyMDGHEBOQCSCNNX-UHFFFAOYSA-N
MW808.70 g/mol
LogP-2.08
Rot. Bonds3

About CID 163147532

CID 163147532 (PubChem CID 163147532) has the molecular formula C38H36N2O18 and a molecular weight of 808.70 g/mol.

Molecular Properties

Compound NameCID 163147532
PubChem CID163147532
Molecular FormulaC38H36N2O18
Molecular Weight808.70 g/mol
Exact Mass808.20
IUPAC Name—
SMILESNC1C=CC(C2CCC3(Oc4cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c(O)c42)OC2(CC#CC4(C(=O)O)OC(OC2=O)C(O)C(O)C4O)C(O)C(O)C3O)=CN1
InChIInChI=1S/C38H36N2O18/c39-23-5-3-15(13-40-23)16-6-9-38(56-22-12-21-25(26(44)24(16)22)19(43)11-20(54-21)14-2-4-17(41)18(42)10-14)32(50)29(47)31(49)37(58-38)8-1-7-36(34(51)52)30(48)27(45)28(46)33(57-36)55-35(37)53/h2-5,10-13,16,23,27-33,40-42,44-50H,6,8-9,39H2,(H,51,52)
InChIKeyMDGHEBOQCSCNNX-UHFFFAOYSA-N
XLogP-2.08
TPSA341.62 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.70
LogP ≤ 5-2.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 162873882
CID 163177405
CID 163177405
CID 163129843
CID 163129843
CID 163170307
CID 163170307
(5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]pyrrolidin-2-one
CID 162864069
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
(2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)
CID 87309376
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
CID 162801595
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162952090
(1R,3'S,4S,4'S,5'R,6'S,8S,10R,11R)-6'-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',9,9,10,11-hexahydroxy-5'-(3-hydroxypropoxy)-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 163176235
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102105684

Frequently Asked Questions

What is the IUPAC name of CID 163147532?
The IUPAC name of CID 163147532 (CID 163147532) is not available.
What is the SMILES notation for CID 163147532?
The canonical SMILES for CID 163147532 is NC1C=CC(C2CCC3(Oc4cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c(O)c42)OC2(CC#CC4(C(=O)O)OC(OC2=O)C(O)C(O)C4O)C(O)C(O)C3O)=CN1.
What is the InChIKey of CID 163147532?
The InChIKey is MDGHEBOQCSCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O18/c39-23-5-3-15(13-40-23)16-6-9-38(56-22-12-21-25(26(44)24(16)22)19(43)11-20(54-21)14-2-4-17(41)18(42)10-14)32(50)29(47)31(49)37(58-38)8-1-7-36(34(51)52)30(48)27(45)28(46)33(57-36)55-35(37)53/h2-5,10-13,16,23,27-33,40-42,44-50H,6,8-9,39H2,(H,51,52).
What are the key properties of CID 163147532?
CID 163147532 has a molecular weight of 808.70 g/mol, XLogP of -2.08, 3 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163147532 is sourced from PubChem (CID 163147532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).