3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid

C41H45N3O13 — CID 162823400

IUPAC3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC3(CCCC3)[C@@H]21
InChIInChI=1S/C41H45N3O13/c1-51-23-10-9-20-30-34(55-32(20)33(23)52-2)29-25(57-40(30)12-5-6-13-40)15-24-19(28(29)21-17-44-22-8-4-3-7-18(21)22)11-14-41(50)37(49)31(48)35(56-39(41)53-24)36(38(42)43)54-27(47)16-26(45)46/h3-4,7-10,15,17,30-31,34-39,44,48-50H,5-6,11-14,16,42-43H2,1-2H3,(H,45,46)/t30-,31+,34-,35-,36-,37-,39+,41+/m0/s1
InChIKeyNTMIYWFPHQLYFI-AEILJDQNSA-N
MW787.82 g/mol
LogP2.91
Rot. Bonds8

About 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162823400) has the molecular formula C41H45N3O13 and a molecular weight of 787.82 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
PubChem CID162823400
Molecular FormulaC41H45N3O13
Molecular Weight787.82 g/mol
Exact Mass787.30
IUPAC Name3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC3(CCCC3)[C@@H]21
InChIInChI=1S/C41H45N3O13/c1-51-23-10-9-20-30-34(55-32(20)33(23)52-2)29-25(57-40(30)12-5-6-13-40)15-24-19(28(29)21-17-44-22-8-4-3-7-18(21)22)11-14-41(50)37(49)31(48)35(56-39(41)53-24)36(38(42)43)54-27(47)16-26(45)46/h3-4,7-10,15,17,30-31,34-39,44,48-50H,5-6,11-14,16,42-43H2,1-2H3,(H,45,46)/t30-,31+,34-,35-,36-,37-,39+,41+/m0/s1
InChIKeyNTMIYWFPHQLYFI-AEILJDQNSA-N
XLogP2.91
TPSA247.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 52.91
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-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-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
[(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
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
[(5aR,8aR,9R)-6-oxo-4-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] 2-(1H-indol-3-yl)acetate
CID 10218524
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
3-[2,2-diamino-1-[8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162823399

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid (CID 162823400) is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC3(CCCC3)[C@@H]21.
What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is NTMIYWFPHQLYFI-AEILJDQNSA-N. The full InChI is InChI=1S/C41H45N3O13/c1-51-23-10-9-20-30-34(55-32(20)33(23)52-2)29-25(57-40(30)12-5-6-13-40)15-24-19(28(29)21-17-44-22-8-4-3-7-18(21)22)11-14-41(50)37(49)31(48)35(56-39(41)53-24)36(38(42)43)54-27(47)16-26(45)46/h3-4,7-10,15,17,30-31,34-39,44,48-50H,5-6,11-14,16,42-43H2,1-2H3,(H,45,46)/t30-,31+,34-,35-,36-,37-,39+,41+/m0/s1.
What are the key properties of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid?
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 787.82 g/mol, XLogP of 2.91, 8 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-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[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-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162823400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).