3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate

C36H40N4O13 — CID 163134454

IUPAC3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3C[NH+]3C=C5C=CN=C5C3)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)OC[C@@H]21
InChIInChI=1S/C36H40N4O13/c1-47-21-4-3-17-19-14-49-23-9-22-16(18(12-40-11-15-6-8-39-20(15)13-40)26(23)28(19)52-29(17)30(21)48-2)5-7-36(46)33(45)27(44)31(53-35(36)50-22)32(34(37)38)51-25(43)10-24(41)42/h3-4,6,8-9,11,19,27-28,31-35,44-46H,5,7,10,12-14,37-38H2,1-2H3,(H,41,42)/t19-,27+,28-,31-,32-,33-,35-,36+/m0/s1
InChIKeyHKDDMIOUOCRZOY-JGKUZDPYSA-N
MW736.73 g/mol
LogP-2.64
Rot. Bonds9

About 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate

3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate (PubChem CID 163134454) has the molecular formula C36H40N4O13 and a molecular weight of 736.73 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate.

Molecular Properties

Compound Name3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate
PubChem CID163134454
Molecular FormulaC36H40N4O13
Molecular Weight736.73 g/mol
Exact Mass736.26
IUPAC Name3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3C[NH+]3C=C5C=CN=C5C3)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)OC[C@@H]21
InChIInChI=1S/C36H40N4O13/c1-47-21-4-3-17-19-14-49-23-9-22-16(18(12-40-11-15-6-8-39-20(15)13-40)26(23)28(19)52-29(17)30(21)48-2)5-7-36(46)33(45)27(44)31(53-35(36)50-22)32(34(37)38)51-25(43)10-24(41)42/h3-4,6,8-9,11,19,27-28,31-35,44-46H,5,7,10,12-14,37-38H2,1-2H3,(H,41,42)/t19-,27+,28-,31-,32-,33-,35-,36+/m0/s1
InChIKeyHKDDMIOUOCRZOY-JGKUZDPYSA-N
XLogP-2.64
TPSA251.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate with MolForge

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Related Compounds

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoic acid
CID 162931538
3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid
CID 162872190
3-[2,2-diamino-1-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid
CID 163154500
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163137783
3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid
CID 163179261
3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163164652
3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl]methoxy]propanoic acid
CID 163053283
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162829138
3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 162870616
3-[2,2-diamino-1-[6-[1-(6-amino-3-pyridinyl)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162905645
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163151844
3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 163165348

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate?
The IUPAC name of 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate (CID 163134454) is 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate.
What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate?
The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate is COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3C[NH+]3C=C5C=CN=C5C3)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)OC[C@@H]21.
What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate?
The InChIKey is HKDDMIOUOCRZOY-JGKUZDPYSA-N. The full InChI is InChI=1S/C36H40N4O13/c1-47-21-4-3-17-19-14-49-23-9-22-16(18(12-40-11-15-6-8-39-20(15)13-40)26(23)28(19)52-29(17)30(21)48-2)5-7-36(46)33(45)27(44)31(53-35(36)50-22)32(34(37)38)51-25(43)10-24(41)42/h3-4,6,8-9,11,19,27-28,31-35,44-46H,5,7,10,12-14,37-38H2,1-2H3,(H,41,42)/t19-,27+,28-,31-,32-,33-,35-,36+/m0/s1.
What are the key properties of 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate?
3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate has a molecular weight of 736.73 g/mol, XLogP of -2.64, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-diamino-1-[(5R,7S,8S,9S,10R,16S,24R)-14-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-8,9,10-trihydroxy-19,20-dimethoxy-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-hexaen-7-yl]ethoxy]-3-oxopropanoate is sourced from PubChem (CID 163134454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).