CID 163862211

C93H99N8Na2O30S6+ — CID 163862211

About CID 163862211

CID 163862211 (PubChem CID 163862211) has the molecular formula C93H99N8Na2O30S6+ and a molecular weight of 2047.22 g/mol.

Molecular Properties

• Compound Name: CID 163862211
• PubChem CID: 163862211
• Molecular Formula: C93H99N8Na2O30S6+
• Molecular Weight: 2047.22 g/mol
• Exact Mass: 2045.46
• IUPAC Name: —
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5CC3C(S(=O)(=O)[O-])=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCNC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)C[CH-]C1Cc3sccc3CN1C2=O.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C93H100N8O27S5.2Na.O3S/c1-56-8-21-70(22-9-56)131(111,112)36-26-76(104)61-12-14-62(15-13-61)89(108)94-27-30-121-32-33-122-55-67-49-98(97-96-67)28-31-120-29-6-7-75(103)64-17-23-77(125-93-88(107)87(106)86(105)83(52-102)126-93)82(41-64)128-133(116,117)127-69-19-10-57(11-20-69)50-101(2,3)51-58-37-59(53-123-80-40-63-16-18-68-42-84-65(24-34-129-84)47-99(68)91(109)71(63)43-78(80)118-4)39-60(38-58)54-124-81-45-73-72(44-79(81)119-5)92(110)100-48-66-25-35-130-85(66)46-74(100)90(95-73)132(113,114)115;;;1-4(2)3/h8-15,17-25,34-35,37-41,43-45,49,68,74,83,86-88,93,102,105-107H,6-7,16,26-33,36,42,46-48,50-55H2,1-5H3,(H,94,108)(H,113,114,115);;;/q;2*+1;/p-1/t68?,74?,83-,86+,87+,88-,93?;;;/m1.../s1
• InChIKey: CLGVNSYLIXNGMB-FDQLDFDWSA-M
• XLogP: 1.72
• TPSA: 506.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 41
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2047.22
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163862211?

The IUPAC name of CID 163862211 (CID 163862211) is not available.

What is the SMILES notation for CID 163862211?

The canonical SMILES for CID 163862211 is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5CC3C(S(=O)(=O)[O-])=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCNC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)C[CH-]C1Cc3sccc3CN1C2=O.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of CID 163862211?

The InChIKey is CLGVNSYLIXNGMB-FDQLDFDWSA-M. The full InChI is InChI=1S/C93H100N8O27S5.2Na.O3S/c1-56-8-21-70(22-9-56)131(111,112)36-26-76(104)61-12-14-62(15-13-61)89(108)94-27-30-121-32-33-122-55-67-49-98(97-96-67)28-31-120-29-6-7-75(103)64-17-23-77(125-93-88(107)87(106)86(105)83(52-102)126-93)82(41-64)128-133(116,117)127-69-19-10-57(11-20-69)50-101(2,3)51-58-37-59(53-123-80-40-63-16-18-68-42-84-65(24-34-129-84)47-99(68)91(109)71(63)43-78(80)118-4)39-60(38-58)54-124-81-45-73-72(44-79(81)119-5)92(110)100-48-66-25-35-130-85(66)46-74(100)90(95-73)132(113,114)115;;;1-4(2)3/h8-15,17-25,34-35,37-41,43-45,49,68,74,83,86-88,93,102,105-107H,6-7,16,26-33,36,42,46-48,50-55H2,1-5H3,(H,94,108)(H,113,114,115);;;/q;2*+1;/p-1/t68?,74?,83-,86+,87+,88-,93?;;;/m1.../s1.

What are the key properties of CID 163862211?

CID 163862211 has a molecular weight of 2047.22 g/mol, XLogP of 1.72, 41 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163862211 is sourced from PubChem (CID 163862211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).