CID 172954528

C140H191ClN16O48P4S10 — CID 172954528

About CID 172954528

CID 172954528 (PubChem CID 172954528) has the molecular formula C140H191ClN16O48P4S10 and a molecular weight of 3346.15 g/mol.

Molecular Properties

• Compound Name: CID 172954528
• PubChem CID: 172954528
• Molecular Formula: C140H191ClN16O48P4S10
• Molecular Weight: 3346.15 g/mol
• Exact Mass: 3342.88
• IUPAC Name: —
• SMILES: CC(=O)N[C@H]1/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1.CS(=O)(=O)Cl.C[C@@H]1C/C=C/[C@H](N)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.C[C@@H]1C/C=C/[C@H](NC(=O)CS[C@H]2OC(CO)[C@H](O)C(O)C2O)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)CC(=NOCC(=O)N1CCCCC1)/C=C/C[C@@H](N=[N+]=[N-])/C=C/C[C@@H](C)OC2=O.Cc1cc(C)c2c(c1)CC(=NOCC(=O)N1CCCCC1)/C=C/C[C@H](O)/C=C/C[C@@H](C)OC2=O.O=S(=O)(O)P=S.O=S(=O)(O)P=S.O=S(=O)(O)P=S.O=S(=O)(O)P=S
• InChI: InChI=1S/C33H45N3O12S.C27H35N5O4.C27H35N3O7.C27H36N2O5.C25H33N3O6.CH3ClO2S.4HO3PS2/c1-19-7-5-8-21(34-26(40)18-49-33-31(44)30(43)29(42)25(16-37)48-33)9-6-10-22(35-46-17-27(41)36-11-3-2-4-12-36)13-20-14-23(38)15-24(39)28(20)32(45)47-19;1-19-15-20(2)26-22(16-19)17-24(30-35-18-25(33)32-13-5-4-6-14-32)12-8-11-23(29-31-28)10-7-9-21(3)36-27(26)34;1-18-8-6-9-21(28-19(2)31)10-7-11-22(29-36-17-25(34)30-12-4-3-5-13-30)14-20-15-23(32)16-24(33)26(20)27(35)37-18;1-19-15-20(2)26-22(16-19)17-23(28-33-18-25(31)29-13-5-4-6-14-29)10-8-12-24(30)11-7-9-21(3)34-27(26)32;1-17-7-5-8-19(26)9-6-10-20(27-33-16-23(31)28-11-3-2-4-12-28)13-18-14-21(29)15-22(30)24(18)25(32)34-17;1-5(2,3)4;4*1-6(2,3)4-5/h5-6,8,10,14-15,19,21,25,29-31,33,37-39,42-44H,2-4,7,9,11-13,16-18H2,1H3,(H,34,40);7-8,10,12,15-16,21,23H,4-6,9,11,13-14,17-18H2,1-3H3;6-7,9,11,15-16,18,21,32-33H,3-5,8,10,12-14,17H2,1-2H3,(H,28,31);7-8,10-11,15-16,21,24,30H,4-6,9,12-14,17-18H2,1-3H3;5-6,8,10,14-15,17,19,29-30H,2-4,7,9,11-13,16,26H2,1H3;1H3;4*(H,1,2,3)/b8-5+,10-6+,35-22-;10-7+,12-8+,30-24?;9-6+,11-7+,29-22-;10-8+,11-7+,28-23?;8-5+,10-6+,27-20-;;;;;/t19-,21+,25?,29+,30?,31?,33-;21-,23+;18-,21+;21-,24-;17-,19+;;;;;/m11111...../s1
• InChIKey: ZEHPIYYXOFVYNG-YEPHDAGBSA-N
• XLogP: 16.66
• TPSA: 957.36 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 56
• Rotatable Bonds: 26
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3346.15
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172954528?

The IUPAC name of CID 172954528 (CID 172954528) is not available.

What is the SMILES notation for CID 172954528?

The canonical SMILES for CID 172954528 is CC(=O)N[C@H]1/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1.CS(=O)(=O)Cl.C[C@@H]1C/C=C/[C@H](N)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.C[C@@H]1C/C=C/[C@H](NC(=O)CS[C@H]2OC(CO)[C@H](O)C(O)C2O)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)CC(=NOCC(=O)N1CCCCC1)/C=C/C[C@@H](N=[N+]=[N-])/C=C/C[C@@H](C)OC2=O.Cc1cc(C)c2c(c1)CC(=NOCC(=O)N1CCCCC1)/C=C/C[C@H](O)/C=C/C[C@@H](C)OC2=O.O=S(=O)(O)P=S.O=S(=O)(O)P=S.O=S(=O)(O)P=S.O=S(=O)(O)P=S.

What is the InChIKey of CID 172954528?

The InChIKey is ZEHPIYYXOFVYNG-YEPHDAGBSA-N. The full InChI is InChI=1S/C33H45N3O12S.C27H35N5O4.C27H35N3O7.C27H36N2O5.C25H33N3O6.CH3ClO2S.4HO3PS2/c1-19-7-5-8-21(34-26(40)18-49-33-31(44)30(43)29(42)25(16-37)48-33)9-6-10-22(35-46-17-27(41)36-11-3-2-4-12-36)13-20-14-23(38)15-24(39)28(20)32(45)47-19;1-19-15-20(2)26-22(16-19)17-24(30-35-18-25(33)32-13-5-4-6-14-32)12-8-11-23(29-31-28)10-7-9-21(3)36-27(26)34;1-18-8-6-9-21(28-19(2)31)10-7-11-22(29-36-17-25(34)30-12-4-3-5-13-30)14-20-15-23(32)16-24(33)26(20)27(35)37-18;1-19-15-20(2)26-22(16-19)17-23(28-33-18-25(31)29-13-5-4-6-14-29)10-8-12-24(30)11-7-9-21(3)34-27(26)32;1-17-7-5-8-19(26)9-6-10-20(27-33-16-23(31)28-11-3-2-4-12-28)13-18-14-21(29)15-22(30)24(18)25(32)34-17;1-5(2,3)4;4*1-6(2,3)4-5/h5-6,8,10,14-15,19,21,25,29-31,33,37-39,42-44H,2-4,7,9,11-13,16-18H2,1H3,(H,34,40);7-8,10,12,15-16,21,23H,4-6,9,11,13-14,17-18H2,1-3H3;6-7,9,11,15-16,18,21,32-33H,3-5,8,10,12-14,17H2,1-2H3,(H,28,31);7-8,10-11,15-16,21,24,30H,4-6,9,12-14,17-18H2,1-3H3;5-6,8,10,14-15,17,19,29-30H,2-4,7,9,11-13,16,26H2,1H3;1H3;4*(H,1,2,3)/b8-5+,10-6+,35-22-;10-7+,12-8+,30-24?;9-6+,11-7+,29-22-;10-8+,11-7+,28-23?;8-5+,10-6+,27-20-;;;;;/t19-,21+,25?,29+,30?,31?,33-;21-,23+;18-,21+;21-,24-;17-,19+;;;;;/m11111...../s1.

What are the key properties of CID 172954528?

CID 172954528 has a molecular weight of 3346.15 g/mol, XLogP of 16.66, 26 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172954528 is sourced from PubChem (CID 172954528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).