CID 162846903

C57H79NO10S2 — CID 162846903

About CID 162846903

CID 162846903 (PubChem CID 162846903) has the molecular formula C57H79NO10S2 and a molecular weight of 1002.39 g/mol.

Molecular Properties

• Compound Name: CID 162846903
• PubChem CID: 162846903
• Molecular Formula: C57H79NO10S2
• Molecular Weight: 1002.39 g/mol
• Exact Mass: 1001.51
• IUPAC Name: —
• SMILES: CC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CC(O)C(O)C6(CCCC6)C35C)C(O)SSCC3CCCC(CO)C35C(=O)N(CC53CCCC3)c3cc(O)cc(c3)CCC23C1CCC43O
• InChI: InChI=1S/C57H79NO10S2/c1-32(2)33(3)45-47(68-45)55(66)20-10-13-35-25-40-41-27-44(62)54(28-42(61)46(63)52(50(40,54)4)18-7-8-19-52)49(65)70-69-30-37-12-9-11-36(29-59)57(37)48(64)58(31-51(57)16-5-6-17-51)38-23-34(24-39(60)26-38)14-21-53(35)43(55)15-22-56(41,53)67/h10,13,23-24,26-27,32-33,35-37,40,42-43,45-47,49,59-61,63,65-67H,5-9,11-12,14-22,25,28-31H2,1-4H3
• InChIKey: UKMXADXIECEIPX-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 191.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.39
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162846903?

The IUPAC name of CID 162846903 (CID 162846903) is not available.

What is the SMILES notation for CID 162846903?

The canonical SMILES for CID 162846903 is CC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CC(O)C(O)C6(CCCC6)C35C)C(O)SSCC3CCCC(CO)C35C(=O)N(CC53CCCC3)c3cc(O)cc(c3)CCC23C1CCC43O.

What is the InChIKey of CID 162846903?

The InChIKey is UKMXADXIECEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79NO10S2/c1-32(2)33(3)45-47(68-45)55(66)20-10-13-35-25-40-41-27-44(62)54(28-42(61)46(63)52(50(40,54)4)18-7-8-19-52)49(65)70-69-30-37-12-9-11-36(29-59)57(37)48(64)58(31-51(57)16-5-6-17-51)38-23-34(24-39(60)26-38)14-21-53(35)43(55)15-22-56(41,53)67/h10,13,23-24,26-27,32-33,35-37,40,42-43,45-47,49,59-61,63,65-67H,5-9,11-12,14-22,25,28-31H2,1-4H3.

What are the key properties of CID 162846903?

CID 162846903 has a molecular weight of 1002.39 g/mol, XLogP of 8.04, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162846903 is sourced from PubChem (CID 162846903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).