(13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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

C40H41N6O7S2+ — CID 163159239

About (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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

(13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 163159239) has the molecular formula C40H41N6O7S2+ and a molecular weight of 781.94 g/mol. Its IUPAC name is (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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: (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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: 163159239
• Molecular Formula: C40H41N6O7S2+
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.25
• IUPAC Name: (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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: Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(cc(C[NH+]4C=C5N=CC=C5C4)nc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@@]2(C)C(=O)O[C@@H]1C3
• InChI: InChI=1S/C40H40N6O7S2/c1-20-10-29(47)35-31(50-20)15-30-25(36(35)48)14-33-39(2,52-30)7-9-54-55-19-26-24(13-23(44-37(26)42)17-46-16-22-6-8-43-28(22)18-46)27-11-21(12-34(41)45-27)4-5-32-40(3,53-32)38(49)51-33/h6,8,10-13,15,18,32-33,48H,4-5,7,9,14,16-17,19H2,1-3H3,(H2,41,45)(H2,42,44)/p+1/t32-,33-,39+,40-/m1/s1
• InChIKey: QIYMZJZSRYBWCN-CNEVYPAFSA-O
• XLogP: 4.36
• TPSA: 193.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 163159239) is (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(cc(C[NH+]4C=C5N=CC=C5C4)nc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@@]2(C)C(=O)O[C@@H]1C3.

What is the InChIKey of (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 QIYMZJZSRYBWCN-CNEVYPAFSA-O. The full InChI is InChI=1S/C40H40N6O7S2/c1-20-10-29(47)35-31(50-20)15-30-25(36(35)48)14-33-39(2,52-30)7-9-54-55-19-26-24(13-23(44-37(26)42)17-46-16-22-6-8-43-28(22)18-46)27-11-21(12-34(41)45-27)4-5-32-40(3,53-32)38(49)51-33/h6,8,10-13,15,18,32-33,48H,4-5,7,9,14,16-17,19H2,1-3H3,(H2,41,45)(H2,42,44)/p+1/t32-,33-,39+,40-/m1/s1.

What are the key properties of (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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?

(13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 781.94 g/mol, XLogP of 4.36, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,26R,29R,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19,29-trimethyl-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 163159239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).