3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid

C45H45N3O13 — CID 162824408

IUPAC3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1c2ccc3c1O[C@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31
InChIInChI=1S/C45H45N3O13/c1-55-38-27-11-10-24-34-29(16-21-8-6-20(7-9-21)13-15-56-27)57-30-17-28-23(33(35(30)39(34)60-37(24)38)25-19-48-26-5-3-2-4-22(25)26)12-14-45(54)42(53)36(52)40(61-44(45)58-28)41(43(46)47)59-32(51)18-31(49)50/h2-11,17,19,29,34,36,39-44,48,52-54H,12-16,18,46-47H2,1H3,(H,49,50)/t29-,34+,36+,39+,40-,41-,42-,44+,45+/m0/s1
InChIKeyCYXNKTKYIHXEBF-PRSUAZGGSA-N
MW835.86 g/mol
LogP3.13
Rot. Bonds7

About 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162824408) has the molecular formula C45H45N3O13 and a molecular weight of 835.86 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid
PubChem CID162824408
Molecular FormulaC45H45N3O13
Molecular Weight835.86 g/mol
Exact Mass835.30
IUPAC Name3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1c2ccc3c1O[C@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31
InChIInChI=1S/C45H45N3O13/c1-55-38-27-11-10-24-34-29(16-21-8-6-20(7-9-21)13-15-56-27)57-30-17-28-23(33(35(30)39(34)60-37(24)38)25-19-48-26-5-3-2-4-22(25)26)12-14-45(54)42(53)36(52)40(61-44(45)58-28)41(43(46)47)59-32(51)18-31(49)50/h2-11,17,19,29,34,36,39-44,48,52-54H,12-16,18,46-47H2,1H3,(H,49,50)/t29-,34+,36+,39+,40-,41-,42-,44+,45+/m0/s1
InChIKeyCYXNKTKYIHXEBF-PRSUAZGGSA-N
XLogP3.13
TPSA247.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.86
LogP ≤ 53.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 164616301
(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
(5S,5aR,8aR,9R)-5-[2-[2-[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxy]ethoxy]ethoxy]ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 60069300
[(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
2-[(1S)-1-hydroxy-2-[4-hydroxy-4-[6-(2-phenylethoxy)naphthalen-2-yl]piperidin-1-yl]ethyl]-2-(1H-indol-4-yloxy)-1,3-dioxolane-4,5-dione
CID 140399402
(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
(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
CID 159078574
1-butoxy-4-propylbenzene;ethylbenzene;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trimethoxybenzene;5-(2-methoxyethoxy)-3-methyl-1H-indole;3-methyl-1H-indole;1-phenylprop-1-enylbenzene;1-propylnaphthalene;2-propylnaphthalene
CID 160916823

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid (CID 162824408) is 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid is COc1c2ccc3c1O[C@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31.
What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is CYXNKTKYIHXEBF-PRSUAZGGSA-N. The full InChI is InChI=1S/C45H45N3O13/c1-55-38-27-11-10-24-34-29(16-21-8-6-20(7-9-21)13-15-56-27)57-30-17-28-23(33(35(30)39(34)60-37(24)38)25-19-48-26-5-3-2-4-22(25)26)12-14-45(54)42(53)36(52)40(61-44(45)58-28)41(43(46)47)59-32(51)18-31(49)50/h2-11,17,19,29,34,36,39-44,48,52-54H,12-16,18,46-47H2,1H3,(H,49,50)/t29-,34+,36+,39+,40-,41-,42-,44+,45+/m0/s1.
What are the key properties of 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid?
3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 835.86 g/mol, XLogP of 3.13, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162824408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).