3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate

C54H77N6O15S3- — CID 123873564

About 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate

3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate (PubChem CID 123873564) has the molecular formula C54H77N6O15S3- and a molecular weight of 1146.44 g/mol. Its IUPAC name is 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate
• PubChem CID: 123873564
• Molecular Formula: C54H77N6O15S3-
• Molecular Weight: 1146.44 g/mol
• Exact Mass: 1145.46
• IUPAC Name: 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate
• SMILES: CC1CC=CC=CC=C2N(CCCS(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCCC(C(=O)NCCCCCC(O)On2c(O)ccc2O)NC(=O)CCCCCNc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C54H78N6O15S3/c1-39-19-8-3-4-9-21-47-54(2,43-38-41(78(72,73)74)26-28-46(43)59(47)35-18-36-76(67)68)31-14-5-10-22-48(61)56-33-17-13-20-45(53(66)57-34-16-7-12-24-52(65)75-60-50(63)29-30-51(60)64)58-49(62)23-11-6-15-32-55-44-27-25-40(37-42(39)44)77(69,70)71/h3-4,8-9,21,25-30,37-39,45,52,55,63-65H,5-7,10-20,22-24,31-36H2,1-2H3,(H,56,61)(H,57,66)(H,58,62)(H,67,68)(H,69,70,71)(H,72,73,74)/p-1
• InChIKey: OBZGCLZKRAKRCL-UHFFFAOYSA-M
• XLogP: 6.76
• TPSA: 326.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.44
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate?

The IUPAC name of 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate (CID 123873564) is 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate.

What is the SMILES notation for 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate?

The canonical SMILES for 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate is CC1CC=CC=CC=C2N(CCCS(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCCC(C(=O)NCCCCCC(O)On2c(O)ccc2O)NC(=O)CCCCCNc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate?

The InChIKey is OBZGCLZKRAKRCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H78N6O15S3/c1-39-19-8-3-4-9-21-47-54(2,43-38-41(78(72,73)74)26-28-46(43)59(47)35-18-36-76(67)68)31-14-5-10-22-48(61)56-33-17-13-20-45(53(66)57-34-16-7-12-24-52(65)75-60-50(63)29-30-51(60)64)58-49(62)23-11-6-15-32-55-44-27-25-40(37-42(39)44)77(69,70)71/h3-4,8-9,21,25-30,37-39,45,52,55,63-65H,5-7,10-20,22-24,31-36H2,1-2H3,(H,56,61)(H,57,66)(H,58,62)(H,67,68)(H,69,70,71)(H,72,73,74)/p-1.

What are the key properties of 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate?

3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate has a molecular weight of 1146.44 g/mol, XLogP of 6.76, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate is sourced from PubChem (CID 123873564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).