CID 158982856

C76H95Cl6N12O12PS4 — CID 158982856

About CID 158982856

CID 158982856 (PubChem CID 158982856) has the molecular formula C76H95Cl6N12O12PS4 and a molecular weight of 1742.64 g/mol.

Molecular Properties

• Compound Name: CID 158982856
• PubChem CID: 158982856
• Molecular Formula: C76H95Cl6N12O12PS4
• Molecular Weight: 1742.64 g/mol
• Exact Mass: 1738.41
• IUPAC Name: —
• SMILES: C.CC(=O)CC1CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)Cc1ccc2sc3nc[nH]c(=O)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(Cl)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.O=P(Cl)(Cl)Cl.[2H][2H]
• InChI: InChI=1S/C24H30N4O3S.C14H11ClN2O2S.C14H12N2O3S.C13H14N2O2S.C10H20N2O.CH4.Cl3OP.2ClH.H2/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28;1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10;1-2-19-11(17)6-8-3-4-10-9(5-8)12-13(18)15-7-16-14(12)20-10;1-7(16)4-8-2-3-10-9(5-8)11-12(17)14-6-15-13(11)18-10;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;1-5(2,3)4;;;/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27);3-5,7H,2,6H2,1H3;3-5,7H,2,6H2,1H3,(H,15,16,18);6,8H,2-5H2,1H3,(H,14,15,17);9-10H,1-8,11H2;1H4;;3*1H/i;;;;;;;;;1+1D
• InChIKey: DOMZSTGGXSFVEN-ZKDPTIQOSA-N
• XLogP: 17.05
• TPSA: 319.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.64
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158982856?

The IUPAC name of CID 158982856 (CID 158982856) is not available.

What is the SMILES notation for CID 158982856?

The canonical SMILES for CID 158982856 is C.CC(=O)CC1CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)Cc1ccc2sc3nc[nH]c(=O)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(Cl)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.O=P(Cl)(Cl)Cl.[2H][2H].

What is the InChIKey of CID 158982856?

The InChIKey is DOMZSTGGXSFVEN-ZKDPTIQOSA-N. The full InChI is InChI=1S/C24H30N4O3S.C14H11ClN2O2S.C14H12N2O3S.C13H14N2O2S.C10H20N2O.CH4.Cl3OP.2ClH.H2/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28;1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10;1-2-19-11(17)6-8-3-4-10-9(5-8)12-13(18)15-7-16-14(12)20-10;1-7(16)4-8-2-3-10-9(5-8)11-12(17)14-6-15-13(11)18-10;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;1-5(2,3)4;;;/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27);3-5,7H,2,6H2,1H3;3-5,7H,2,6H2,1H3,(H,15,16,18);6,8H,2-5H2,1H3,(H,14,15,17);9-10H,1-8,11H2;1H4;;3*1H/i;;;;;;;;;1+1D.

What are the key properties of CID 158982856?

CID 158982856 has a molecular weight of 1742.64 g/mol, XLogP of 17.05, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158982856 is sourced from PubChem (CID 158982856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).