3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid

C51H38N2O22 — CID 164819970

IUPAC3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(CCc7cccc8c7CCCC8)n[nH]6)c5)c4)c3)c2)c1
InChIInChI=1S/C51H38N2O22/c54-31-10-23(46(64)65)15-36(41(31)59)71-47(66)24-11-32(55)42(60)37(16-24)72-48(67)25-12-33(56)43(61)38(17-25)73-49(68)26-13-34(57)44(62)39(18-26)74-50(69)27-14-35(58)45(63)40(19-27)75-51(70)30-20-28(52-53-30)9-8-22-6-3-5-21-4-1-2-7-29(21)22/h3,5-6,10-20,54-63H,1-2,4,7-9H2,(H,52,53)(H,64,65)
InChIKeyLPHPKLBVPPJQMQ-UHFFFAOYSA-N
MW1030.86 g/mol
LogP5.92
Rot. Bonds14

About 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid

3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid (PubChem CID 164819970) has the molecular formula C51H38N2O22 and a molecular weight of 1030.86 g/mol. Its IUPAC name is 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
PubChem CID164819970
Molecular FormulaC51H38N2O22
Molecular Weight1030.86 g/mol
Exact Mass1030.19
IUPAC Name3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(CCc7cccc8c7CCCC8)n[nH]6)c5)c4)c3)c2)c1
InChIInChI=1S/C51H38N2O22/c54-31-10-23(46(64)65)15-36(41(31)59)71-47(66)24-11-32(55)42(60)37(16-24)72-48(67)25-12-33(56)43(61)38(17-25)73-49(68)26-13-34(57)44(62)39(18-26)74-50(69)27-14-35(58)45(63)40(19-27)75-51(70)30-20-28(52-53-30)9-8-22-6-3-5-21-4-1-2-7-29(21)22/h3,5-6,10-20,54-63H,1-2,4,7-9H2,(H,52,53)(H,64,65)
InChIKeyLPHPKLBVPPJQMQ-UHFFFAOYSA-N
XLogP5.92
TPSA399.78 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001030.86
LogP ≤ 55.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid (CID 164819970) is 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(CCc7cccc8c7CCCC8)n[nH]6)c5)c4)c3)c2)c1.
What is the InChIKey of 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid?
The InChIKey is LPHPKLBVPPJQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2O22/c54-31-10-23(46(64)65)15-36(41(31)59)71-47(66)24-11-32(55)42(60)37(16-24)72-48(67)25-12-33(56)43(61)38(17-25)73-49(68)26-13-34(57)44(62)39(18-26)74-50(69)27-14-35(58)45(63)40(19-27)75-51(70)30-20-28(52-53-30)9-8-22-6-3-5-21-4-1-2-7-29(21)22/h3,5-6,10-20,54-63H,1-2,4,7-9H2,(H,52,53)(H,64,65).
What are the key properties of 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid?
3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid has a molecular weight of 1030.86 g/mol, XLogP of 5.92, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3,4-dihydroxy-5-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1H-pyrazole-5-carbonyl]oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 164819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).