CID 161102149

C56H81BN7O9S2 — CID 161102149

About CID 161102149

CID 161102149 (PubChem CID 161102149) has the molecular formula C56H81BN7O9S2 and a molecular weight of 1071.25 g/mol.

Molecular Properties

• Compound Name: CID 161102149
• PubChem CID: 161102149
• Molecular Formula: C56H81BN7O9S2
• Molecular Weight: 1071.25 g/mol
• Exact Mass: 1070.56
• IUPAC Name: —
• SMILES: C.CCC(=O)N1CCSC1=S.CCC(=O)NC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.[B]
• InChI: InChI=1S/C27H37N3O5.C22H31N3O3.C6H9NOS2.CH4.B/c1-6-21(32)28-16-27(33)23-26(19-10-9-18(34-5)15-20(19)29(23)4)12-14-30-13-8-11-25(7-2,22(26)30)24(27)35-17(3)31;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-2-5(8)7-3-4-10-6(7)9;;/h8-11,15,22-24,33H,6-7,12-14,16H2,1-5H3,(H,28,32);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2-4H2,1H3;1H4;/t22-,23+,24+,25+,26+,27-;17-,18+,19+,20+,21+,22-;;;/m00.../s1
• InChIKey: DUORIMKLGSHXTN-FPDLLKMSSA-N
• XLogP: 4.36
• TPSA: 193.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.25
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161102149?

The IUPAC name of CID 161102149 (CID 161102149) is not available.

What is the SMILES notation for CID 161102149?

The canonical SMILES for CID 161102149 is C.CCC(=O)N1CCSC1=S.CCC(=O)NC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.[B].

What is the InChIKey of CID 161102149?

The InChIKey is DUORIMKLGSHXTN-FPDLLKMSSA-N. The full InChI is InChI=1S/C27H37N3O5.C22H31N3O3.C6H9NOS2.CH4.B/c1-6-21(32)28-16-27(33)23-26(19-10-9-18(34-5)15-20(19)29(23)4)12-14-30-13-8-11-25(7-2,22(26)30)24(27)35-17(3)31;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-2-5(8)7-3-4-10-6(7)9;;/h8-11,15,22-24,33H,6-7,12-14,16H2,1-5H3,(H,28,32);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2-4H2,1H3;1H4;/t22-,23+,24+,25+,26+,27-;17-,18+,19+,20+,21+,22-;;;/m00.../s1.

What are the key properties of CID 161102149?

CID 161102149 has a molecular weight of 1071.25 g/mol, XLogP of 4.36, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161102149 is sourced from PubChem (CID 161102149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).