CID 163095164

C72H82N4O12 — CID 163095164

About CID 163095164

CID 163095164 (PubChem CID 163095164) has the molecular formula C72H82N4O12 and a molecular weight of 1195.46 g/mol.

Molecular Properties

• Compound Name: CID 163095164
• PubChem CID: 163095164
• Molecular Formula: C72H82N4O12
• Molecular Weight: 1195.46 g/mol
• Exact Mass: 1194.59
• IUPAC Name: —
• SMILES: COc1cc2c(cc1O)C1=CC3CC4(CC(CCCO)C5(C4)NC(C(C)O)CCC5n4c(-c5cccc(O)c5)cc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C72H82N4O12/c1-41(79)58-21-23-67(76-61-24-25-73-60(61)37-62(76)43-9-7-11-46(80)30-43)72(75-58)40-71(39-45(72)10-8-26-77)38-44-31-56-53-35-64(84)65(86-2)36-54(53)55(69(44)52-20-18-47(81)34-57(52)71)33-48(82)32-49(19-16-42-17-22-63(83)66(29-42)87-28-27-78)88-68(85)15-6-4-13-51-50-12-3-5-14-59(50)74-70(51)56/h3,5,7,9,11-12,14,17,22,24-25,29-31,35-37,41,44-45,47,49,52,55,57-58,67,69,73-75,77-81,83-84H,8,10,13,15-16,18-21,23,26-28,32-34,38-40H2,1-2H3
• InChIKey: FSNUIOVDQXLCIK-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 251.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.46
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163095164?

The IUPAC name of CID 163095164 (CID 163095164) is not available.

What is the SMILES notation for CID 163095164?

The canonical SMILES for CID 163095164 is COc1cc2c(cc1O)C1=CC3CC4(CC(CCCO)C5(C4)NC(C(C)O)CCC5n4c(-c5cccc(O)c5)cc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of CID 163095164?

The InChIKey is FSNUIOVDQXLCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82N4O12/c1-41(79)58-21-23-67(76-61-24-25-73-60(61)37-62(76)43-9-7-11-46(80)30-43)72(75-58)40-71(39-45(72)10-8-26-77)38-44-31-56-53-35-64(84)65(86-2)36-54(53)55(69(44)52-20-18-47(81)34-57(52)71)33-48(82)32-49(19-16-42-17-22-63(83)66(29-42)87-28-27-78)88-68(85)15-6-4-13-51-50-12-3-5-14-59(50)74-70(51)56/h3,5,7,9,11-12,14,17,22,24-25,29-31,35-37,41,44-45,47,49,52,55,57-58,67,69,73-75,77-81,83-84H,8,10,13,15-16,18-21,23,26-28,32-34,38-40H2,1-2H3.

What are the key properties of CID 163095164?

CID 163095164 has a molecular weight of 1195.46 g/mol, XLogP of 10.68, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163095164 is sourced from PubChem (CID 163095164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).