23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione

C55H58N3O12+ — CID 162795446

IUPAC23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione
SMILESCOCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3CC6)=C2[CH+]1
InChIInChI=1S/C55H57N3O12/c1-65-20-4-3-19-56-24-30-13-17-41-37(22-30)39(25-57-41)43-18-16-36-44(66-2)23-38-34-15-14-32-9-5-11-33(32)46(34)48-42(60)27-58-26-40-31(8-6-12-35(40)53(58)63)10-7-21-67-52-49(61)45(28-68-43)69-54(55(52,64)29-59)70-51(36)47(38)50(48)62/h6,8,12-13,16-18,22-23,25,32-33,43,45,49,52,54,56,59,61,64H,3-5,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1
InChIKeyKXWKKUZWGZNPIF-UHFFFAOYSA-O
MW953.08 g/mol
LogP5.15
Rot. Bonds10

About 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione

23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione (PubChem CID 162795446) has the molecular formula C55H58N3O12+ and a molecular weight of 953.08 g/mol. Its IUPAC name is 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione.

Molecular Properties

Compound Name23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione
PubChem CID162795446
Molecular FormulaC55H58N3O12+
Molecular Weight953.08 g/mol
Exact Mass952.40
IUPAC Name23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione
SMILESCOCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3CC6)=C2[CH+]1
InChIInChI=1S/C55H57N3O12/c1-65-20-4-3-19-56-24-30-13-17-41-37(22-30)39(25-57-41)43-18-16-36-44(66-2)23-38-34-15-14-32-9-5-11-33(32)46(34)48-42(60)27-58-26-40-31(8-6-12-35(40)53(58)63)10-7-21-67-52-49(61)45(28-68-43)69-54(55(52,64)29-59)70-51(36)47(38)50(48)62/h6,8,12-13,16-18,22-23,25,32-33,43,45,49,52,54,56,59,61,64H,3-5,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1
InChIKeyKXWKKUZWGZNPIF-UHFFFAOYSA-O
XLogP5.15
TPSA198.07 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione with MolForge

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Related Compounds

25,42,46-trihydroxy-25-(hydroxymethyl)-15-methoxy-19-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
CID 162875601
25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
CID 162801262
4-(methylaminomethyl)-2-[2-oxo-2-[5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-18-methoxy-22-[5-(methylaminomethyl)-4H-indol-4-ylium-3-yl]-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
CID 162815605
25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-yl)-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
CID 163102950
25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
CID 163102971
CID 162936693
CID 162936693
(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
CID 162832666
CID 162929148
CID 162929148
2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
CID 162797334
(3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 162961477
(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione
CID 163032017
(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 162805442

Frequently Asked Questions

What is the IUPAC name of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione?
The IUPAC name of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione (CID 162795446) is 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione.
What is the SMILES notation for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione?
The canonical SMILES for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione is COCCCCNCC1=CC=C2N=CC(C3C=Cc4c(OC)cc5c6c(c7c(O)c5c4OC4OC(CO3)C(O)C(OC#CCc3cccc5c3CN(CC7=O)C5=O)C4(O)CO)C3CCCC3CC6)=C2[CH+]1.
What is the InChIKey of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione?
The InChIKey is KXWKKUZWGZNPIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H57N3O12/c1-65-20-4-3-19-56-24-30-13-17-41-37(22-30)39(25-57-41)43-18-16-36-44(66-2)23-38-34-15-14-32-9-5-11-33(32)46(34)48-42(60)27-58-26-40-31(8-6-12-35(40)53(58)63)10-7-21-67-52-49(61)45(28-68-43)69-54(55(52,64)29-59)70-51(36)47(38)50(48)62/h6,8,12-13,16-18,22-23,25,32-33,43,45,49,52,54,56,59,61,64H,3-5,9-11,14-15,19-20,24,26-29H2,1-2H3/p+1.
What are the key properties of 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione?
23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione has a molecular weight of 953.08 g/mol, XLogP of 5.15, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 23,39,44-trihydroxy-23-(hydroxymethyl)-13-methoxy-17-[5-[(4-methoxybutylamino)methyl]-4H-indol-4-ylium-3-yl]-18,21,25,42-tetraoxa-36-azanonacyclo[20.16.4.120,24.133,36.02,10.03,7.011,40.014,41.029,34]tetratetraconta-1(39),2(10),11,13,15,29(34),30,32,40-nonaen-26-yne-38,43-dione is sourced from PubChem (CID 162795446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).