CID 21019000

C56H59BO18 — CID 21019000

IUPAC—
SMILES[B]c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2
InChIInChI=1S/C56H59BO18/c1-62-33-16-13-26(19-36(33)65-4)49-41(70-9)21-28-35(64-3)23-38(67-6)43(52(28)73-49)47-45-40(69-8)24-39(68-7)44(53(45)74-51(56(47)72-11)27-14-17-34(63-2)37(20-27)66-5)46-42-31(60)22-32(61)48(57)54(42)75-50(55(46)71-10)25-12-15-29(58)30(59)18-25/h12-20,22-24,41,46-47,49-51,55-56,58-61H,21H2,1-11H3
InChIKeyILXIGBAUJLJCCS-UHFFFAOYSA-N
MW1030.88 g/mol
LogP7.62
Rot. Bonds16

About CID 21019000

CID 21019000 (PubChem CID 21019000) has the molecular formula C56H59BO18 and a molecular weight of 1030.88 g/mol.

Molecular Properties

Compound NameCID 21019000
PubChem CID21019000
Molecular FormulaC56H59BO18
Molecular Weight1030.88 g/mol
Exact Mass1030.38
IUPAC Name—
SMILES[B]c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2
InChIInChI=1S/C56H59BO18/c1-62-33-16-13-26(19-36(33)65-4)49-41(70-9)21-28-35(64-3)23-38(67-6)43(52(28)73-49)47-45-40(69-8)24-39(68-7)44(53(45)74-51(56(47)72-11)27-14-17-34(63-2)37(20-27)66-5)46-42-31(60)22-32(61)48(57)54(42)75-50(55(46)71-10)25-12-15-29(58)30(59)18-25/h12-20,22-24,41,46-47,49-51,55-56,58-61H,21H2,1-11H3
InChIKeyILXIGBAUJLJCCS-UHFFFAOYSA-N
XLogP7.62
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.88
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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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Related Compounds

4-[4-[2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-7-hydroxy-3-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162926484
5-[4-[4-[2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3-formyl-4-methoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxybenzaldehyde
CID 22971910
(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol
CID 23252145
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
(2R,3S)-2-(3,4-dimethoxyphenyl)-8-iodo-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 6708556
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 636315
[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
CID 21018988
(2R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol;ethane
CID 143805456
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 102060114
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 46916872
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
CID 163183949

Frequently Asked Questions

What is the IUPAC name of CID 21019000?
The IUPAC name of CID 21019000 (CID 21019000) is not available.
What is the SMILES notation for CID 21019000?
The canonical SMILES for CID 21019000 is [B]c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2c1c(OC)cc(OC)c2c1OC(c1ccc(OC)c(OC)c1)C(OC)C2.
What is the InChIKey of CID 21019000?
The InChIKey is ILXIGBAUJLJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BO18/c1-62-33-16-13-26(19-36(33)65-4)49-41(70-9)21-28-35(64-3)23-38(67-6)43(52(28)73-49)47-45-40(69-8)24-39(68-7)44(53(45)74-51(56(47)72-11)27-14-17-34(63-2)37(20-27)66-5)46-42-31(60)22-32(61)48(57)54(42)75-50(55(46)71-10)25-12-15-29(58)30(59)18-25/h12-20,22-24,41,46-47,49-51,55-56,58-61H,21H2,1-11H3.
What are the key properties of CID 21019000?
CID 21019000 has a molecular weight of 1030.88 g/mol, XLogP of 7.62, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21019000 is sourced from PubChem (CID 21019000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).