3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

C37H37N3O13 — CID 162825007

IUPAC3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)C5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3c[nH]c4ccccc34)OC[C@@H]21
InChIInChI=1S/C37H37N3O13/c1-47-23-8-7-18-21-15-49-24-12-16(11-19(20-14-40-22-6-4-3-5-17(20)22)27(24)30(21)52-31(18)32(23)48-2)50-36-29(45)28(44)33(46)37(53-36)9-10-39-35(38)34(37)51-26(43)13-25(41)42/h3-12,14,21,28-30,33-36,39-40,44-46H,13,15,38H2,1-2H3,(H,41,42)/t21-,28+,29+,30+,33-,34?,35-,36+,37-/m0/s1
InChIKeyVAQRTBMWUPBMFM-ZUZFZPPRSA-N
MW731.71 g/mol
LogP1.81
Rot. Bonds8

About 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (PubChem CID 162825007) has the molecular formula C37H37N3O13 and a molecular weight of 731.71 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
PubChem CID162825007
Molecular FormulaC37H37N3O13
Molecular Weight731.71 g/mol
Exact Mass731.23
IUPAC Name3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)C5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3c[nH]c4ccccc34)OC[C@@H]21
InChIInChI=1S/C37H37N3O13/c1-47-23-8-7-18-21-15-49-24-12-16(11-19(20-14-40-22-6-4-3-5-17(20)22)27(24)30(21)52-31(18)32(23)48-2)50-36-29(45)28(44)33(46)37(53-36)9-10-39-35(38)34(37)51-26(43)13-25(41)42/h3-12,14,21,28-30,33-36,39-40,44-46H,13,15,38H2,1-2H3,(H,41,42)/t21-,28+,29+,30+,33-,34?,35-,36+,37-/m0/s1
InChIKeyVAQRTBMWUPBMFM-ZUZFZPPRSA-N
XLogP1.81
TPSA233.51 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.71
LogP ≤ 51.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid with MolForge

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Related Compounds

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CID 11385553
1-{6-[(3R,4S)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-hexylamino}-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44342812
1-[6-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]hexylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 44214575
(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,6R)-6-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177660506
2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate
CID 11706510
(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11247745
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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
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[(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
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[(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (CID 162825007) is 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)C5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3c[nH]c4ccccc34)OC[C@@H]21.
What is the InChIKey of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?
The InChIKey is VAQRTBMWUPBMFM-ZUZFZPPRSA-N. The full InChI is InChI=1S/C37H37N3O13/c1-47-23-8-7-18-21-15-49-24-12-16(11-19(20-14-40-22-6-4-3-5-17(20)22)27(24)30(21)52-31(18)32(23)48-2)50-36-29(45)28(44)33(46)37(53-36)9-10-39-35(38)34(37)51-26(43)13-25(41)42/h3-12,14,21,28-30,33-36,39-40,44-46H,13,15,38H2,1-2H3,(H,41,42)/t21-,28+,29+,30+,33-,34?,35-,36+,37-/m0/s1.
What are the key properties of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?
3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid has a molecular weight of 731.71 g/mol, XLogP of 1.81, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162825007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).