CID 162826920

C91H99NO9 — CID 162826920

IUPAC—
SMILESCOc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)C2(CCCCC2)c2cc4c5c(c2)C2(CCC3(CCCC3)C23CCCC3)CC6O)c(CO)cc1O
InChIInChI=1S/C91H99NO9/c1-101-76-44-61(54(49-93)37-74(76)97)60-41-75(98)80-58-20-29-84-25-13-17-70-59(19-18-52(60)34-51-14-4-2-5-15-51)81-90(80,100)33-32-88(92-70)47-57-35-53-36-68(71(94)42-62(53)66-39-55-16-12-26-85(55)50-89(57,66)77-46-65(85)64-43-72(95)73(96)45-67(64)91(77,81)88)83(23-6-3-7-24-83)56-38-63(58)79(84)69(40-56)86(48-78(84)99)31-30-82(21-8-9-22-82)87(86)27-10-11-28-87/h2,4-5,14-15,20,29,35-40,43-45,52,55,57-60,62,65,70-71,77-78,80-81,92-97,99-100H,3,6-12,16-17,21-24,26-28,30-34,41-42,46-50H2,1H3
InChIKeyXBTXKKTVKOXBNB-UHFFFAOYSA-N
MW1350.79 g/mol
LogP14.86
Rot. Bonds5

About CID 162826920

CID 162826920 (PubChem CID 162826920) has the molecular formula C91H99NO9 and a molecular weight of 1350.79 g/mol.

Molecular Properties

Compound NameCID 162826920
PubChem CID162826920
Molecular FormulaC91H99NO9
Molecular Weight1350.79 g/mol
Exact Mass1349.73
IUPAC Name—
SMILESCOc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)C2(CCCCC2)c2cc4c5c(c2)C2(CCC3(CCCC3)C23CCCC3)CC6O)c(CO)cc1O
InChIInChI=1S/C91H99NO9/c1-101-76-44-61(54(49-93)37-74(76)97)60-41-75(98)80-58-20-29-84-25-13-17-70-59(19-18-52(60)34-51-14-4-2-5-15-51)81-90(80,100)33-32-88(92-70)47-57-35-53-36-68(71(94)42-62(53)66-39-55-16-12-26-85(55)50-89(57,66)77-46-65(85)64-43-72(95)73(96)45-67(64)91(77,81)88)83(23-6-3-7-24-83)56-38-63(58)79(84)69(40-56)86(48-78(84)99)31-30-82(21-8-9-22-82)87(86)27-10-11-28-87/h2,4-5,14-15,20,29,35-40,43-45,52,55,57-60,62,65,70-71,77-78,80-81,92-97,99-100H,3,6-12,16-17,21-24,26-28,30-34,41-42,46-50H2,1H3
InChIKeyXBTXKKTVKOXBNB-UHFFFAOYSA-N
XLogP14.86
TPSA179.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.79
LogP ≤ 514.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162826920?
The IUPAC name of CID 162826920 (CID 162826920) is not available.
What is the SMILES notation for CID 162826920?
The canonical SMILES for CID 162826920 is COc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)C2(CCCCC2)c2cc4c5c(c2)C2(CCC3(CCCC3)C23CCCC3)CC6O)c(CO)cc1O.
What is the InChIKey of CID 162826920?
The InChIKey is XBTXKKTVKOXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H99NO9/c1-101-76-44-61(54(49-93)37-74(76)97)60-41-75(98)80-58-20-29-84-25-13-17-70-59(19-18-52(60)34-51-14-4-2-5-15-51)81-90(80,100)33-32-88(92-70)47-57-35-53-36-68(71(94)42-62(53)66-39-55-16-12-26-85(55)50-89(57,66)77-46-65(85)64-43-72(95)73(96)45-67(64)91(77,81)88)83(23-6-3-7-24-83)56-38-63(58)79(84)69(40-56)86(48-78(84)99)31-30-82(21-8-9-22-82)87(86)27-10-11-28-87/h2,4-5,14-15,20,29,35-40,43-45,52,55,57-60,62,65,70-71,77-78,80-81,92-97,99-100H,3,6-12,16-17,21-24,26-28,30-34,41-42,46-50H2,1H3.
What are the key properties of CID 162826920?
CID 162826920 has a molecular weight of 1350.79 g/mol, XLogP of 14.86, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162826920 is sourced from PubChem (CID 162826920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).