CID 162826920

C₉₁H₉₉NO₉ — CID 162826920

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 Name: CID 162826920
• PubChem CID: 162826920
• Molecular Formula: C₉₁H₉₉NO₉
• Molecular Weight: 1350.79 g/mol
• Exact Mass: 1349.73
• IUPAC Name: —
• SMILES: 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
• InChI: 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
• InChIKey: XBTXKKTVKOXBNB-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 179.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.79
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

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).

Sources

• PubChem CID 162826920 — identifiers, structure, computed properties (public domain)

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