CID 164982145

C70H91BNO19S — CID 164982145

About CID 164982145

CID 164982145 (PubChem CID 164982145) has the molecular formula C70H91BNO19S and a molecular weight of 1295.37 g/mol.

Molecular Properties

• Compound Name: CID 164982145
• PubChem CID: 164982145
• Molecular Formula: C70H91BNO19S
• Molecular Weight: 1295.37 g/mol
• Exact Mass: 1294.61
• IUPAC Name: —
• SMILES: [3H]OCC1CC(=C)CN1C(=O)c1cc(C)c(OCc2cc(COc3cc(CC(=O)Oc4ccc(C(=O)CCCOC)c(O[C@@H]5O[C@H](C)C(C)[C@H](C)C5OC)c4)c(C(=O)C4CC(=C)C[C@H]4CC)cc3OC)cc(OCCOCCOCCOCC(=O)OC)c2)cc1C.[B]=S
• InChI: InChI=1S/C70H91NO19.BS/c1-13-51-25-42(2)27-58(51)67(76)59-36-63(79-10)64(33-52(59)34-65(74)89-54-16-17-56(60(73)15-14-18-78-9)62(35-54)90-70-68(81-12)47(7)46(6)48(8)88-70)87-40-50-30-49(31-55(32-50)85-24-23-83-20-19-82-21-22-84-41-66(75)80-11)39-86-61-29-44(4)57(28-45(61)5)69(77)71-37-43(3)26-53(71)38-72;1-2/h16-17,28-33,35-36,46-48,51,53,58,68,70,72H,2-3,13-15,18-27,34,37-41H2,1,4-12H3;/t46?,47-,48+,51+,53?,58?,68?,70-;/m0./s1/i72T
• InChIKey: BLGFJGAPDQKHEB-NOFQHIDBSA-N
• XLogP: 10.45
• TPSA: 228.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.37
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164982145?

The IUPAC name of CID 164982145 (CID 164982145) is not available.

What is the SMILES notation for CID 164982145?

The canonical SMILES for CID 164982145 is [3H]OCC1CC(=C)CN1C(=O)c1cc(C)c(OCc2cc(COc3cc(CC(=O)Oc4ccc(C(=O)CCCOC)c(O[C@@H]5O[C@H](C)C(C)[C@H](C)C5OC)c4)c(C(=O)C4CC(=C)C[C@H]4CC)cc3OC)cc(OCCOCCOCCOCC(=O)OC)c2)cc1C.[B]=S.

What is the InChIKey of CID 164982145?

The InChIKey is BLGFJGAPDQKHEB-NOFQHIDBSA-N. The full InChI is InChI=1S/C70H91NO19.BS/c1-13-51-25-42(2)27-58(51)67(76)59-36-63(79-10)64(33-52(59)34-65(74)89-54-16-17-56(60(73)15-14-18-78-9)62(35-54)90-70-68(81-12)47(7)46(6)48(8)88-70)87-40-50-30-49(31-55(32-50)85-24-23-83-20-19-82-21-22-84-41-66(75)80-11)39-86-61-29-44(4)57(28-45(61)5)69(77)71-37-43(3)26-53(71)38-72;1-2/h16-17,28-33,35-36,46-48,51,53,58,68,70,72H,2-3,13-15,18-27,34,37-41H2,1,4-12H3;/t46?,47-,48+,51+,53?,58?,68?,70-;/m0./s1/i72T;.

What are the key properties of CID 164982145?

CID 164982145 has a molecular weight of 1295.37 g/mol, XLogP of 10.45, 36 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164982145 is sourced from PubChem (CID 164982145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).