CID 162827281

C83H100N2O11 — CID 162827281

About CID 162827281

CID 162827281 (PubChem CID 162827281) has the molecular formula C83H100N2O11 and a molecular weight of 1301.72 g/mol.

Molecular Properties

• Compound Name: CID 162827281
• PubChem CID: 162827281
• Molecular Formula: C83H100N2O11
• Molecular Weight: 1301.72 g/mol
• Exact Mass: 1300.73
• IUPAC Name: —
• SMILES: C[C@H]1[C@@H]2CCC[C@@H]2CC[C@@]12C=CC[C@]13OC45C(=C[C@@H]21)C[C@H]1CC2(CCCC2)C[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@@]67c6c(coc6C[C@@H]([C@@H]6CC[C@@H]9[C@H](C=CN%10CNC[C@@H]9%10)C6)[C@H](O)CO)CC[C@@H]7C#C[C@H]6CC[C@@H](Cc7ccccc7)C[C@@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16
• InChI: InChI=1S/C83H100N2O11/c1-45-57-13-8-12-48(57)22-28-76(45)26-9-27-79-64(76)34-55-33-56-38-75(24-6-7-25-75)42-77(56)37-53-36-74(2)81-54(20-17-52-41-92-63(65(52)81)35-59(62(87)40-86)50-18-21-58-51(32-50)23-29-85-44-84-39-61(58)85)19-16-49-15-14-47(30-46-10-4-3-5-11-46)31-60(49)80(83(74)71(94-83)73(91)95-81)67(53)78(68(79)66(88)70(80)89)43-93-72(90)69(77)82(55,78)96-79/h3-5,9-11,23,26,29,34,41,45,47-51,53-54,56-62,64,67-71,84,86-87,89H,6-8,12-15,17-18,20-22,24-25,27-28,30-33,35-40,42-44H2,1-2H3/t45-,47-,48+,49+,50+,51+,53-,54-,56-,57-,58+,59-,60-,61-,62+,64-,67+,68-,69-,70+,71+,74-,76-,77+,78+,79-,80-,81-,82?,83+/m0/s1
• InChIKey: OQIBNTHCCPNVEM-LGLLCOGKSA-N
• XLogP: 11.30
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.72
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162827281?

The IUPAC name of CID 162827281 (CID 162827281) is not available.

What is the SMILES notation for CID 162827281?

The canonical SMILES for CID 162827281 is C[C@H]1[C@@H]2CCC[C@@H]2CC[C@@]12C=CC[C@]13OC45C(=C[C@@H]21)C[C@H]1CC2(CCCC2)C[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@@]67c6c(coc6C[C@@H]([C@@H]6CC[C@@H]9[C@H](C=CN%10CNC[C@@H]9%10)C6)[C@H](O)CO)CC[C@@H]7C#C[C@H]6CC[C@@H](Cc7ccccc7)C[C@@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16.

What is the InChIKey of CID 162827281?

The InChIKey is OQIBNTHCCPNVEM-LGLLCOGKSA-N. The full InChI is InChI=1S/C83H100N2O11/c1-45-57-13-8-12-48(57)22-28-76(45)26-9-27-79-64(76)34-55-33-56-38-75(24-6-7-25-75)42-77(56)37-53-36-74(2)81-54(20-17-52-41-92-63(65(52)81)35-59(62(87)40-86)50-18-21-58-51(32-50)23-29-85-44-84-39-61(58)85)19-16-49-15-14-47(30-46-10-4-3-5-11-46)31-60(49)80(83(74)71(94-83)73(91)95-81)67(53)78(68(79)66(88)70(80)89)43-93-72(90)69(77)82(55,78)96-79/h3-5,9-11,23,26,29,34,41,45,47-51,53-54,56-62,64,67-71,84,86-87,89H,6-8,12-15,17-18,20-22,24-25,27-28,30-33,35-40,42-44H2,1-2H3/t45-,47-,48+,49+,50+,51+,53-,54-,56-,57-,58+,59-,60-,61-,62+,64-,67+,68-,69-,70+,71+,74-,76-,77+,78+,79-,80-,81-,82?,83+/m0/s1.

What are the key properties of CID 162827281?

CID 162827281 has a molecular weight of 1301.72 g/mol, XLogP of 11.30, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162827281 is sourced from PubChem (CID 162827281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).