(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione

C42H41N6O7S2+ — CID 163147331

IUPAC(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)C[C@@H]2C=C[C@]1(C3)OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSS2
InChIInChI=1S/C42H40N6O7S2/c1-21-10-31(49)36-33(52-21)14-32-27(37(36)50)16-42-8-6-25(15-40(42,2)53-32)57-56-20-28-26(13-24(46-38(28)44)18-48-17-23-7-9-45-30(23)19-48)29-11-22(12-35(43)47-29)4-5-34-41(3,54-34)39(51)55-42/h6-14,19,25,34,50H,4-5,15-18,20H2,1-3H3,(H2,43,47)(H2,44,46)/p+1/t25-,34+,40-,41+,42+/m0/s1
InChIKeyMBPNUQLSPWWVDJ-UHVIVCCGSA-O
MW805.96 g/mol
LogP4.67
Rot. Bonds2

About (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione

(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione (PubChem CID 163147331) has the molecular formula C42H41N6O7S2+ and a molecular weight of 805.96 g/mol. Its IUPAC name is (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione.

Molecular Properties

Compound Name(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
PubChem CID163147331
Molecular FormulaC42H41N6O7S2+
Molecular Weight805.96 g/mol
Exact Mass805.25
IUPAC Name(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)C[C@@H]2C=C[C@]1(C3)OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSS2
InChIInChI=1S/C42H40N6O7S2/c1-21-10-31(49)36-33(52-21)14-32-27(37(36)50)16-42-8-6-25(15-40(42,2)53-32)57-56-20-28-26(13-24(46-38(28)44)18-48-17-23-7-9-45-30(23)19-48)29-11-22(12-35(43)47-29)4-5-34-41(3,54-34)39(51)55-42/h6-14,19,25,34,50H,4-5,15-18,20H2,1-3H3,(H2,43,47)(H2,44,46)/p+1/t25-,34+,40-,41+,42+/m0/s1
InChIKeyMBPNUQLSPWWVDJ-UHVIVCCGSA-O
XLogP4.67
TPSA193.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.96
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione with MolForge

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Related Compounds

11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-25,31-dimethyl-4-[2-(methylamino)ethyl]-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione
CID 163117035
(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
6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-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 163123623
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
(13S,26R,29S,31R)-6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-29-[(2R)-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 163179545
(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163156495
(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
[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
CID 163152910
(2S,3'R,6S,9R)-3'-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 163136351
(13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-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 163023659
[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate
CID 163158964
(2S,3R,3'R,6R,9R)-3'-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-3,20-dihydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 163155218

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?
The IUPAC name of (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione (CID 163147331) is (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione.
What is the SMILES notation for (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?
The canonical SMILES for (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)C[C@@H]2C=C[C@]1(C3)OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSS2.
What is the InChIKey of (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?
The InChIKey is MBPNUQLSPWWVDJ-UHVIVCCGSA-O. The full InChI is InChI=1S/C42H40N6O7S2/c1-21-10-31(49)36-33(52-21)14-32-27(37(36)50)16-42-8-6-25(15-40(42,2)53-32)57-56-20-28-26(13-24(46-38(28)44)18-48-17-23-7-9-45-30(23)19-48)29-11-22(12-35(43)47-29)4-5-34-41(3,54-34)39(51)55-42/h6-14,19,25,34,50H,4-5,15-18,20H2,1-3H3,(H2,43,47)(H2,44,46)/p+1/t25-,34+,40-,41+,42+/m0/s1.
What are the key properties of (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione?
(1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione has a molecular weight of 805.96 g/mol, XLogP of 4.67, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,23R,25S)-11,18-diamino-16-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-35-hydroxy-4,25,31-trimethyl-2,5,26,30-tetraoxa-21,22-dithia-12,17-diazaoctacyclo[21.14.2.19,13.01,25.04,6.014,19.027,36.029,34]tetraconta-9(40),10,12,14(19),15,17,27(36),28,31,34,38-undecaene-3,33-dione is sourced from PubChem (CID 163147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).