CID 59893900

C60H89N15O16S — CID 59893900

About CID 59893900

CID 59893900 (PubChem CID 59893900) has the molecular formula C60H89N15O16S and a molecular weight of 1308.53 g/mol.

Molecular Properties

• Compound Name: CID 59893900
• PubChem CID: 59893900
• Molecular Formula: C60H89N15O16S
• Molecular Weight: 1308.53 g/mol
• Exact Mass: 1307.63
• IUPAC Name: —
• SMILES: [CH]N1CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)NC(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)C(=O)NC)CC1
• InChI: InChI=1S/C60H89N15O16S/c1-40-31-41(2)56(42(3)32-40)92(89,90)70-47(59(87)88)35-67-57(85)45-36-75(48-33-43(9-10-44(48)55(45)84)34-68-60-65-18-19-66-60)20-6-15-62-50(77)13-14-51(78)64-17-8-30-91-29-7-16-63-49(76)12-11-46(58(86)61-4)69-52(79)37-72-23-21-71(5)22-24-73(38-53(80)81)27-28-74(26-25-72)39-54(82)83/h5,9-10,18-19,31-33,36,46-47,54,70,82-83H,6-8,11-17,20-30,34-35,37-39H2,1-4H3,(H,61,86)(H,62,77)(H,63,76)(H,64,78)(H,67,85)(H,69,79)(H,80,81)(H,87,88)(H2,65,66,68)
• InChIKey: ZYQBWYZBRHKSRZ-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 420.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.53
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59893900?

The IUPAC name of CID 59893900 (CID 59893900) is not available.

What is the SMILES notation for CID 59893900?

The canonical SMILES for CID 59893900 is [CH]N1CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)NC(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)C(=O)NC)CC1.

What is the InChIKey of CID 59893900?

The InChIKey is ZYQBWYZBRHKSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H89N15O16S/c1-40-31-41(2)56(42(3)32-40)92(89,90)70-47(59(87)88)35-67-57(85)45-36-75(48-33-43(9-10-44(48)55(45)84)34-68-60-65-18-19-66-60)20-6-15-62-50(77)13-14-51(78)64-17-8-30-91-29-7-16-63-49(76)12-11-46(58(86)61-4)69-52(79)37-72-23-21-71(5)22-24-73(38-53(80)81)27-28-74(26-25-72)39-54(82)83/h5,9-10,18-19,31-33,36,46-47,54,70,82-83H,6-8,11-17,20-30,34-35,37-39H2,1-4H3,(H,61,86)(H,62,77)(H,63,76)(H,64,78)(H,67,85)(H,69,79)(H,80,81)(H,87,88)(H2,65,66,68).

What are the key properties of CID 59893900?

CID 59893900 has a molecular weight of 1308.53 g/mol, XLogP of -1.96, 36 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59893900 is sourced from PubChem (CID 59893900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).