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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid

C42H47N3O13 — CID 162823435

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'-cyclohexane]-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(CCCCC3)[C@@H]21
InChIInChI=1S/C42H47N3O13/c1-52-24-11-10-21-31-35(56-33(21)34(24)53-2)30-26(58-41(31)13-6-3-7-14-41)16-25-20(29(30)22-18-45-23-9-5-4-8-19(22)23)12-15-42(51)38(50)32(49)36(57-40(42)54-25)37(39(43)44)55-28(48)17-27(46)47/h4-5,8-11,16,18,31-32,35-40,45,49-51H,3,6-7,12-15,17,43-44H2,1-2H3,(H,46,47)/t31-,32+,35-,36-,37-,38-,40+,42+/m0/s1
InChIKeySWJNCEPFCJNOKE-HMLJKQSGSA-N
MW801.85 g/mol
LogP3.30
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'-cyclohexane]-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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162823435) has the molecular formula C42H47N3O13 and a molecular weight of 801.85 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'-cyclohexane]-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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid
PubChem CID162823435
Molecular FormulaC42H47N3O13
Molecular Weight801.85 g/mol
Exact Mass801.31
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'-cyclohexane]-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(CCCCC3)[C@@H]21
InChIInChI=1S/C42H47N3O13/c1-52-24-11-10-21-31-35(56-33(21)34(24)53-2)30-26(58-41(31)13-6-3-7-14-41)16-25-20(29(30)22-18-45-23-9-5-4-8-19(22)23)12-15-42(51)38(50)32(49)36(57-40(42)54-25)37(39(43)44)55-28(48)17-27(46)47/h4-5,8-11,16,18,31-32,35-40,45,49-51H,3,6-7,12-15,17,43-44H2,1-2H3,(H,46,47)/t31-,32+,35-,36-,37-,38-,40+,42+/m0/s1
InChIKeySWJNCEPFCJNOKE-HMLJKQSGSA-N
XLogP3.30
TPSA247.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 53.30
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'-cyclohexane]-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
(1R,2S,18S,19S,22R,25S,28S,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-2,18,32,35,37-pentahydroxy-5-(1H-indol-5-yl)-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
CID 145948950
(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,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 11397545
(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
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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
(2R,3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 68495108
(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
(3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 90909588
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

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'-cyclohexane]-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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid (CID 162823435) 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'-cyclohexane]-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'-cyclohexane]-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'-cyclohexane]-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(CCCCC3)[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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is SWJNCEPFCJNOKE-HMLJKQSGSA-N. The full InChI is InChI=1S/C42H47N3O13/c1-52-24-11-10-21-31-35(56-33(21)34(24)53-2)30-26(58-41(31)13-6-3-7-14-41)16-25-20(29(30)22-18-45-23-9-5-4-8-19(22)23)12-15-42(51)38(50)32(49)36(57-40(42)54-25)37(39(43)44)55-28(48)17-27(46)47/h4-5,8-11,16,18,31-32,35-40,45,49-51H,3,6-7,12-15,17,43-44H2,1-2H3,(H,46,47)/t31-,32+,35-,36-,37-,38-,40+,42+/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'-cyclohexane]-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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 801.85 g/mol, XLogP of 3.30, 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'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).