3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid

C45H47N4O14+ — CID 163126923

IUPAC3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc(C[NH+]5CC6=CC=NC6=C5CO)c4[C@H](O3)[C@H]21
InChIInChI=1S/C45H46N4O14/c1-57-28-11-10-26-33-38-25(21-7-3-2-4-8-21)9-5-6-14-58-40(28)39(26)62-41(33)32-23(19-49-18-22-12-13-48-34(22)27(49)20-50)15-24(16-29(32)60-38)59-45-37(56)35(54)36(55)42(63-45)43(44(46)47)61-31(53)17-30(51)52/h2-4,7-8,10-13,15-16,25,33,35-38,41-45,50,54-56H,6,14,17-20,46-47H2,1H3,(H,51,52)/p+1/t25-,33-,35+,36+,37-,38-,41+,42+,43+,45-/m1/s1
InChIKeyDQRWORCUYDPCJJ-JNIFMCKDSA-O
MW867.88 g/mol
LogP-0.33
Rot. Bonds12

About 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 163126923) has the molecular formula C45H47N4O14+ and a molecular weight of 867.88 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
PubChem CID163126923
Molecular FormulaC45H47N4O14+
Molecular Weight867.88 g/mol
Exact Mass867.31
IUPAC Name3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc(C[NH+]5CC6=CC=NC6=C5CO)c4[C@H](O3)[C@H]21
InChIInChI=1S/C45H46N4O14/c1-57-28-11-10-26-33-38-25(21-7-3-2-4-8-21)9-5-6-14-58-40(28)39(26)62-41(33)32-23(19-49-18-22-12-13-48-34(22)27(49)20-50)15-24(16-29(32)60-38)59-45-37(56)35(54)36(55)42(63-45)43(44(46)47)61-31(53)17-30(51)52/h2-4,7-8,10-13,15-16,25,33,35-38,41-45,50,54-56H,6,14,17-20,46-47H2,1H3,(H,51,52)/p+1/t25-,33-,35+,36+,37-,38-,41+,42+,43+,45-/m1/s1
InChIKeyDQRWORCUYDPCJJ-JNIFMCKDSA-O
XLogP-0.33
TPSA268.74 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.88
LogP ≤ 5-0.33
H-Bond Donors ≤ 58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

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-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
CID 163138955
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
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-[(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-[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-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162834422
3-[[(2R,3S,4S,5R,6S)-6-[[(6aR,11aR)-10-(2-hydroxyethoxy)-9-methoxy-1-(4H-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 163167385
3-[[6-[[9,10-dimethoxy-1-(4H-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 163178950
3-[2,2-diamino-1-[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163099266
3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-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 163157287

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid (CID 163126923) is 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc(C[NH+]5CC6=CC=NC6=C5CO)c4[C@H](O3)[C@H]21.
What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is DQRWORCUYDPCJJ-JNIFMCKDSA-O. The full InChI is InChI=1S/C45H46N4O14/c1-57-28-11-10-26-33-38-25(21-7-3-2-4-8-21)9-5-6-14-58-40(28)39(26)62-41(33)32-23(19-49-18-22-12-13-48-34(22)27(49)20-50)15-24(16-29(32)60-38)59-45-37(56)35(54)36(55)42(63-45)43(44(46)47)61-31(53)17-30(51)52/h2-4,7-8,10-13,15-16,25,33,35-38,41-45,50,54-56H,6,14,17-20,46-47H2,1H3,(H,51,52)/p+1/t25-,33-,35+,36+,37-,38-,41+,42+,43+,45-/m1/s1.
What are the key properties of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 867.88 g/mol, XLogP of -0.33, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163126923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).