CID 158717110

C74H112BKN11O12PS — CID 158717110

About CID 158717110

CID 158717110 (PubChem CID 158717110) has the molecular formula C74H112BKN11O12PS and a molecular weight of 1460.73 g/mol.

Molecular Properties

• Compound Name: CID 158717110
• PubChem CID: 158717110
• Molecular Formula: C74H112BKN11O12PS
• Molecular Weight: 1460.73 g/mol
• Exact Mass: 1459.77
• IUPAC Name: —
• SMILES: CCCCC[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(C)C)Cc1c[nH]c2ccccc12)C(=O)O.[B][PH-].[K+]
• InChI: InChI=1S/C74H111N11O12S.BHP.K/c1-7-8-10-22-51(73(96)97)41-64(88)60(27-16-18-34-76)82-70(93)53(39-54-45-81-59-26-14-13-24-56(54)59)43-65(89)61(32-36-98-6)83-72(95)57(46(2)3)44-67(91)68(47(4)5)85-71(94)52(37-49-28-30-55(86)31-29-49)42-66(90)62(38-48-20-11-9-12-21-48)84-69(92)50(23-19-35-80-74(78)79)40-63(87)58(77)25-15-17-33-75;1-2;/h9,11-14,20-21,24,26,28-31,45-47,50-53,57-58,60-62,68,81,86H,7-8,10,15-19,22-23,25,27,32-44,75-77H2,1-6H3,(H,82,93)(H,83,95)(H,84,92)(H,85,94)(H,96,97)(H4,78,79,80);2H;/q;-1;+1/t50-,51+,52-,53-,57+,58-,60+,61+,62+,68+;;/m1../s1
• InChIKey: WQXLXEARHISHJQ-GAEBDRPPSA-N
• XLogP: 4.30
• TPSA: 417.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 51
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158717110?

The IUPAC name of CID 158717110 (CID 158717110) is not available.

What is the SMILES notation for CID 158717110?

The canonical SMILES for CID 158717110 is CCCCC[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(C)C)Cc1c[nH]c2ccccc12)C(=O)O.[B][PH-].[K+].

What is the InChIKey of CID 158717110?

The InChIKey is WQXLXEARHISHJQ-GAEBDRPPSA-N. The full InChI is InChI=1S/C74H111N11O12S.BHP.K/c1-7-8-10-22-51(73(96)97)41-64(88)60(27-16-18-34-76)82-70(93)53(39-54-45-81-59-26-14-13-24-56(54)59)43-65(89)61(32-36-98-6)83-72(95)57(46(2)3)44-67(91)68(47(4)5)85-71(94)52(37-49-28-30-55(86)31-29-49)42-66(90)62(38-48-20-11-9-12-21-48)84-69(92)50(23-19-35-80-74(78)79)40-63(87)58(77)25-15-17-33-75;1-2;/h9,11-14,20-21,24,26,28-31,45-47,50-53,57-58,60-62,68,81,86H,7-8,10,15-19,22-23,25,27,32-44,75-77H2,1-6H3,(H,82,93)(H,83,95)(H,84,92)(H,85,94)(H,96,97)(H4,78,79,80);2H;/q;-1;+1/t50-,51+,52-,53-,57+,58-,60+,61+,62+,68+;;/m1../s1.

What are the key properties of CID 158717110?

CID 158717110 has a molecular weight of 1460.73 g/mol, XLogP of 4.30, 51 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158717110 is sourced from PubChem (CID 158717110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).