6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione

C44H50N7O8S2+ — CID 163179543

About 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione

6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione (PubChem CID 163179543) has the molecular formula C44H50N7O8S2+ and a molecular weight of 869.06 g/mol. Its IUPAC name is 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione.

Molecular Properties

• Compound Name: 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione
• PubChem CID: 163179543
• Molecular Formula: C44H50N7O8S2+
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.32
• IUPAC Name: 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione
• SMILES: CNCC(CCO)C12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSCCC1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3CC1OC2=O
• InChI: InChI=1S/C44H49N7O8S2/c1-23-12-33(53)39-35(56-23)17-34-29(40(39)54)16-37-43(2,58-34)8-11-60-61-22-30-28(15-27(49-41(30)46)20-51-19-25-6-9-48-32(25)21-51)31-13-24(14-38(45)50-31)4-5-36-44(59-36,42(55)57-37)26(7-10-52)18-47-3/h6,9,12-15,17,21,26,36-37,47,52,54H,4-5,7-8,10-11,16,18-20,22H2,1-3H3,(H2,45,50)(H2,46,49)/p+1
• InChIKey: YOJGKNMCYAVOEE-UHFFFAOYSA-O
• XLogP: 3.56
• TPSA: 225.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The IUPAC name of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione (CID 163179543) is 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione.

What is the SMILES notation for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The canonical SMILES for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione is CNCC(CCO)C12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSCCC1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3CC1OC2=O.

What is the InChIKey of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The InChIKey is YOJGKNMCYAVOEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H49N7O8S2/c1-23-12-33(53)39-35(56-23)17-34-29(40(39)54)16-37-43(2,58-34)8-11-60-61-22-30-28(15-27(49-41(30)46)20-51-19-25-6-9-48-32(25)21-51)31-13-24(14-38(45)50-31)4-5-36-44(59-36,42(55)57-37)26(7-10-52)18-47-3/h6,9,12-15,17,21,26,36-37,47,52,54H,4-5,7-8,10-11,16,18-20,22H2,1-3H3,(H2,45,50)(H2,46,49)/p+1.

What are the key properties of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione has a molecular weight of 869.06 g/mol, XLogP of 3.56, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[4-hydroxy-1-(methylamino)butan-2-yl]-13,19-dimethyl-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione is sourced from PubChem (CID 163179543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).