CID 158835804

C42H69NO40P2-4 — CID 158835804

About CID 158835804

CID 158835804 (PubChem CID 158835804) has the molecular formula C42H69NO40P2-4 and a molecular weight of 1289.93 g/mol.

Molecular Properties

• Compound Name: CID 158835804
• PubChem CID: 158835804
• Molecular Formula: C42H69NO40P2-4
• Molecular Weight: 1289.93 g/mol
• Exact Mass: 1289.29
• IUPAC Name: —
• SMILES: COCC(=O)CNC(=O)CO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C2O)C1O.O=P[O-]
• InChI: InChI=1S/C42H72NO38P.HO2P/c1-67-5-11(46)2-43-18(47)10-70-38-33(62)34(79-42-36(29(58)20(49)13(4-45)74-42)81-40-32(61)27(56)23(52)17(78-40)9-72-82(64,65)66)24(53)15(76-38)7-68-37-30(59)25(54)21(50)14(75-37)6-69-41-35(28(57)19(48)12(3-44)73-41)80-39-31(60)26(55)22(51)16(77-39)8-71-63;1-3-2/h12-17,19-42,44-45,48-63H,2-10H2,1H3,(H,43,47)(H2,64,65,66);(H,1,2)/p-4/t12?,13?,14?,15?,16?,17?,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?,33?,34+,35?,36?,37+,38-,39+,40-,41+,42-;/m1./s1
• InChIKey: IXPUDCYWVLIRLM-DCMSJFIHSA-J
• XLogP: -17.04
• TPSA: 654.91 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.93
LogP ≤ 5	-17.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158835804?

The IUPAC name of CID 158835804 (CID 158835804) is not available.

What is the SMILES notation for CID 158835804?

The canonical SMILES for CID 158835804 is COCC(=O)CNC(=O)CO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C2O)C1O.O=P[O-].

What is the InChIKey of CID 158835804?

The InChIKey is IXPUDCYWVLIRLM-DCMSJFIHSA-J. The full InChI is InChI=1S/C42H72NO38P.HO2P/c1-67-5-11(46)2-43-18(47)10-70-38-33(62)34(79-42-36(29(58)20(49)13(4-45)74-42)81-40-32(61)27(56)23(52)17(78-40)9-72-82(64,65)66)24(53)15(76-38)7-68-37-30(59)25(54)21(50)14(75-37)6-69-41-35(28(57)19(48)12(3-44)73-41)80-39-31(60)26(55)22(51)16(77-39)8-71-63;1-3-2/h12-17,19-42,44-45,48-63H,2-10H2,1H3,(H,43,47)(H2,64,65,66);(H,1,2)/p-4/t12?,13?,14?,15?,16?,17?,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?,33?,34+,35?,36?,37+,38-,39+,40-,41+,42-;/m1./s1.

What are the key properties of CID 158835804?

CID 158835804 has a molecular weight of 1289.93 g/mol, XLogP of -17.04, 26 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158835804 is sourced from PubChem (CID 158835804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).