CID 163069757

C77H86N4O14 — CID 163069757

About CID 163069757

CID 163069757 (PubChem CID 163069757) has the molecular formula C77H86N4O14 and a molecular weight of 1291.55 g/mol.

Molecular Properties

• Compound Name: CID 163069757
• PubChem CID: 163069757
• Molecular Formula: C77H86N4O14
• Molecular Weight: 1291.55 g/mol
• Exact Mass: 1290.61
• IUPAC Name: —
• SMILES: COc1cc2c(cc1O)C1=CC3CC4(CC5(NC6C(O)CCCC6C6CCc7ccc(O)cc7-c7cc8[nH]ccc8n7C65)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C77H86N4O14/c1-93-68-36-54-53(35-67(68)91)56-30-43-38-76(40-77(57(11-7-25-82)59(76)39-84)75-50(49-10-6-13-65(89)74(49)80-77)20-17-42-16-18-44(85)31-52(42)63-37-61-62(81(63)75)23-24-78-61)58-33-45(86)19-21-51(58)72(43)55(54)32-46(87)34-70(66(90)28-41-15-22-64(88)69(29-41)94-27-26-83)95-71(92)14-5-3-9-48-47-8-2-4-12-60(47)79-73(48)56/h2,4,8,12,15-16,18,22-24,29-31,35-37,39,43,45,49-51,55,57-59,65-66,70,72,74-75,78-80,82-83,85-86,88-91H,6-7,9-11,13-14,17,19-21,25-28,32-34,38,40H2,1H3
• InChIKey: DWVVYZMIEVBPQB-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 289.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.55
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163069757?

The IUPAC name of CID 163069757 (CID 163069757) is not available.

What is the SMILES notation for CID 163069757?

The canonical SMILES for CID 163069757 is COc1cc2c(cc1O)C1=CC3CC4(CC5(NC6C(O)CCCC6C6CCc7ccc(O)cc7-c7cc8[nH]ccc8n7C65)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of CID 163069757?

The InChIKey is DWVVYZMIEVBPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H86N4O14/c1-93-68-36-54-53(35-67(68)91)56-30-43-38-76(40-77(57(11-7-25-82)59(76)39-84)75-50(49-10-6-13-65(89)74(49)80-77)20-17-42-16-18-44(85)31-52(42)63-37-61-62(81(63)75)23-24-78-61)58-33-45(86)19-21-51(58)72(43)55(54)32-46(87)34-70(66(90)28-41-15-22-64(88)69(29-41)94-27-26-83)95-71(92)14-5-3-9-48-47-8-2-4-12-60(47)79-73(48)56/h2,4,8,12,15-16,18,22-24,29-31,35-37,39,43,45,49-51,55,57-59,65-66,70,72,74-75,78-80,82-83,85-86,88-91H,6-7,9-11,13-14,17,19-21,25-28,32-34,38,40H2,1H3.

What are the key properties of CID 163069757?

CID 163069757 has a molecular weight of 1291.55 g/mol, XLogP of 9.64, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163069757 is sourced from PubChem (CID 163069757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).