CID 59602950

C65H78N11O19S3 — CID 59602950

About CID 59602950

CID 59602950 (PubChem CID 59602950) has the molecular formula C65H78N11O19S3 and a molecular weight of 1413.60 g/mol.

Molecular Properties

• Compound Name: CID 59602950
• PubChem CID: 59602950
• Molecular Formula: C65H78N11O19S3
• Molecular Weight: 1413.60 g/mol
• Exact Mass: 1412.46
• IUPAC Name: —
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCNc1nc(Cc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)O)nc(Nc2cccc(S(=O)(=O)O)c2)n1)CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)[C@@H]([NH])Cc1cnc[nH]1
• InChI: InChI=1S/C65H78N11O19S3/c1-37(77)38(25-51(79)64(4,5)32-53(81)65(6,7)33-52(80)63(2,3)31-48(78)46(66)28-42-34-68-36-71-42)13-10-11-20-69-55(82)35-95-24-23-94-22-21-70-61-74-54(75-62(76-61)73-40-14-12-15-43(27-40)96(85,86)87)26-39-18-19-41(29-49(39)97(88,89)90)72-47-30-50(98(91,92)93)58(67)57-56(47)59(83)44-16-8-9-17-45(44)60(57)84/h8-9,12,14-19,27,29-30,34,36,38,46,66,72H,10-11,13,20-26,28,31-33,35,67H2,1-7H3,(H,68,71)(H,69,82)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H2,70,73,74,75,76)/t38-,46+/m1/s1
• InChIKey: WKXHZLYVGRJBBT-IMISZUIDSA-N
• XLogP: 6.52
• TPSA: 483.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.60
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59602950?

The IUPAC name of CID 59602950 (CID 59602950) is not available.

What is the SMILES notation for CID 59602950?

The canonical SMILES for CID 59602950 is CC(=O)[C@H](CCCCNC(=O)COCCOCCNc1nc(Cc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)O)nc(Nc2cccc(S(=O)(=O)O)c2)n1)CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)C(C)(C)CC(=O)[C@@H]([NH])Cc1cnc[nH]1.

What is the InChIKey of CID 59602950?

The InChIKey is WKXHZLYVGRJBBT-IMISZUIDSA-N. The full InChI is InChI=1S/C65H78N11O19S3/c1-37(77)38(25-51(79)64(4,5)32-53(81)65(6,7)33-52(80)63(2,3)31-48(78)46(66)28-42-34-68-36-71-42)13-10-11-20-69-55(82)35-95-24-23-94-22-21-70-61-74-54(75-62(76-61)73-40-14-12-15-43(27-40)96(85,86)87)26-39-18-19-41(29-49(39)97(88,89)90)72-47-30-50(98(91,92)93)58(67)57-56(47)59(83)44-16-8-9-17-45(44)60(57)84/h8-9,12,14-19,27,29-30,34,36,38,46,66,72H,10-11,13,20-26,28,31-33,35,67H2,1-7H3,(H,68,71)(H,69,82)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H2,70,73,74,75,76)/t38-,46+/m1/s1.

What are the key properties of CID 59602950?

CID 59602950 has a molecular weight of 1413.60 g/mol, XLogP of 6.52, 38 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59602950 is sourced from PubChem (CID 59602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).