CID 153284605

C52H74N3O5S- — CID 153284605

About CID 153284605

CID 153284605 (PubChem CID 153284605) has the molecular formula C52H74N3O5S- and a molecular weight of 853.25 g/mol.

Molecular Properties

• Compound Name: CID 153284605
• PubChem CID: 153284605
• Molecular Formula: C52H74N3O5S-
• Molecular Weight: 853.25 g/mol
• Exact Mass: 852.54
• IUPAC Name: —
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC([S-](=C)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C#N)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C52H74N3O5S/c1-34(2)38-17-26-52(55-31-29-51(58)24-15-37(16-25-51)61(8)59)28-27-48(6)40(43(38)52)11-12-42-47(5)20-18-39(46(3,4)41(47)19-21-49(42,48)7)35-13-22-50(23-14-35,45(56)57)33-60-44-36(32-53)10-9-30-54-44/h9-10,13,18,30,37-38,40-43,55,58H,1,8,11-12,14-17,19-29,31,33H2,2-7H3,(H,56,57)/q-1/t37?,38-,40+,41-,42+,43+,47-,48+,49+,50-,51?,52-/m0/s1
• InChIKey: DWQUDNBYTQAELD-BKWBAEDPSA-N
• XLogP: 10.51
• TPSA: 132.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.25
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 153284605?

The IUPAC name of CID 153284605 (CID 153284605) is not available.

What is the SMILES notation for CID 153284605?

The canonical SMILES for CID 153284605 is C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCC([S-](=C)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C#N)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of CID 153284605?

The InChIKey is DWQUDNBYTQAELD-BKWBAEDPSA-N. The full InChI is InChI=1S/C52H74N3O5S/c1-34(2)38-17-26-52(55-31-29-51(58)24-15-37(16-25-51)61(8)59)28-27-48(6)40(43(38)52)11-12-42-47(5)20-18-39(46(3,4)41(47)19-21-49(42,48)7)35-13-22-50(23-14-35,45(56)57)33-60-44-36(32-53)10-9-30-54-44/h9-10,13,18,30,37-38,40-43,55,58H,1,8,11-12,14-17,19-29,31,33H2,2-7H3,(H,56,57)/q-1/t37?,38-,40+,41-,42+,43+,47-,48+,49+,50-,51?,52-/m0/s1.

What are the key properties of CID 153284605?

CID 153284605 has a molecular weight of 853.25 g/mol, XLogP of 10.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153284605 is sourced from PubChem (CID 153284605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).