3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

C39H39N3O13 — CID 162825027

IUPAC3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@@]4(C=CN[C@H](N)[C@H]4OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H]21
InChIInChI=1S/C39H39N3O13/c1-49-23-8-7-18-21-16-51-25-13-24-19(28(20-15-42-22-6-4-3-5-17(20)22)29(25)30(21)54-31(18)32(23)50-2)9-10-38(48)33(46)34(47)39(55-37(38)52-24)11-12-41-36(40)35(39)53-27(45)14-26(43)44/h3-8,11-13,15,21,30,33-37,41-42,46-48H,9-10,14,16,40H2,1-2H3,(H,43,44)/t21-,30+,33-,34-,35+,36-,37+,38+,39-/m0/s1
InChIKeyMIENRDWLEQMGLG-LQNLOVBJSA-N
MW757.75 g/mol
LogP2.12
Rot. Bonds6

About 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (PubChem CID 162825027) has the molecular formula C39H39N3O13 and a molecular weight of 757.75 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
PubChem CID162825027
Molecular FormulaC39H39N3O13
Molecular Weight757.75 g/mol
Exact Mass757.25
IUPAC Name3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@@]4(C=CN[C@H](N)[C@H]4OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H]21
InChIInChI=1S/C39H39N3O13/c1-49-23-8-7-18-21-16-51-25-13-24-19(28(20-15-42-22-6-4-3-5-17(20)22)29(25)30(21)54-31(18)32(23)50-2)9-10-38(48)33(46)34(47)39(55-37(38)52-24)11-12-41-36(40)35(39)53-27(45)14-26(43)44/h3-8,11-13,15,21,30,33-37,41-42,46-48H,9-10,14,16,40H2,1-2H3,(H,43,44)/t21-,30+,33-,34-,35+,36-,37+,38+,39-/m0/s1
InChIKeyMIENRDWLEQMGLG-LQNLOVBJSA-N
XLogP2.12
TPSA233.51 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 52.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11385553
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1H-indol-5-yl]oxy]ethoxy]oxane-3,4,5-triol
CID 172448828
7,8-dimethoxy-3-[[4-[5-(2-methoxyethoxymethoxy)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 57982067
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-hydroxyoxan-2-yl]methyl acetate
CID 68491498
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-hydroxyoxan-2-yl]methyl acetate
CID 68491499
(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71182842
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
CID 71537519
3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol
CID 91592034
(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 157424399
2-[[4-[[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)indol-1-yl]methyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 172184473
oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate
CID 6918675
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide
CID 71537521

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (CID 162825027) is 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@@]4(C=CN[C@H](N)[C@H]4OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H]21.
What is the InChIKey of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?
The InChIKey is MIENRDWLEQMGLG-LQNLOVBJSA-N. The full InChI is InChI=1S/C39H39N3O13/c1-49-23-8-7-18-21-16-51-25-13-24-19(28(20-15-42-22-6-4-3-5-17(20)22)29(25)30(21)54-31(18)32(23)50-2)9-10-38(48)33(46)34(47)39(55-37(38)52-24)11-12-41-36(40)35(39)53-27(45)14-26(43)44/h3-8,11-13,15,21,30,33-37,41-42,46-48H,9-10,14,16,40H2,1-2H3,(H,43,44)/t21-,30+,33-,34-,35+,36-,37+,38+,39-/m0/s1.
What are the key properties of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?
3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 757.75 g/mol, XLogP of 2.12, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 162825027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).