(1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione

C47H49N7O7S2 — CID 163126170

About (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione

(1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione (PubChem CID 163126170) has the molecular formula C47H49N7O7S2 and a molecular weight of 888.08 g/mol. Its IUPAC name is (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione.

Molecular Properties

• Compound Name: (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione
• PubChem CID: 163126170
• Molecular Formula: C47H49N7O7S2
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.31
• IUPAC Name: (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione
• SMILES: CNC[C@H]1C[C@@H]2C=C[C@@H]1[C@H]1c3c(cc4oc(C)cc(=O)c4c3O)O[C@@]3(C)CCSSCc4c(cc(CN5C=C6N=CC=C6C5)nc4N)-c4cc(cc(N)n4)CC[C@H]4O[C@@]24C(=O)O[C@H]13
• InChI: InChI=1S/C47H49N7O7S2/c1-23-12-34(55)40-35(58-23)17-36-41(42(40)56)39-29-6-5-27(15-26(29)18-50-3)47-37(61-47)7-4-24-13-32(53-38(48)14-24)30-16-28(20-54-19-25-8-10-51-33(25)21-54)52-44(49)31(30)22-63-62-11-9-46(2,60-36)43(39)59-45(47)57/h5-6,8,10,12-14,16-17,21,26-27,29,37,39,43,50,56H,4,7,9,11,15,18-20,22H2,1-3H3,(H2,48,53)(H2,49,52)/t26-,27+,29+,37-,39+,43-,46+,47+/m1/s1
• InChIKey: DJQGTDSQSBVGRF-OULKAEFDSA-N
• XLogP: 6.34
• TPSA: 203.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione?

The IUPAC name of (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione (CID 163126170) is (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione.

What is the SMILES notation for (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione?

The canonical SMILES for (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione is CNC[C@H]1C[C@@H]2C=C[C@@H]1[C@H]1c3c(cc4oc(C)cc(=O)c4c3O)O[C@@]3(C)CCSSCc4c(cc(CN5C=C6N=CC=C6C5)nc4N)-c4cc(cc(N)n4)CC[C@H]4O[C@@]24C(=O)O[C@H]13.

What is the InChIKey of (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione?

The InChIKey is DJQGTDSQSBVGRF-OULKAEFDSA-N. The full InChI is InChI=1S/C47H49N7O7S2/c1-23-12-34(55)40-35(58-23)17-36-41(42(40)56)39-29-6-5-27(15-26(29)18-50-3)47-37(61-47)7-4-24-13-32(53-38(48)14-24)30-16-28(20-54-19-25-8-10-51-33(25)21-54)52-44(49)31(30)22-63-62-11-9-46(2,60-36)43(39)59-45(47)57/h5-6,8,10,12-14,16-17,21,26-27,29,37,39,43,50,56H,4,7,9,11,15,18-20,22H2,1-3H3,(H2,48,53)(H2,49,52)/t26-,27+,29+,37-,39+,43-,46+,47+/m1/s1.

What are the key properties of (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione?

(1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione has a molecular weight of 888.08 g/mol, XLogP of 6.34, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione is sourced from PubChem (CID 163126170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).