(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H34N4O12 — CID 162810793

IUPAC(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC[C@@H](c1ccccc1)c1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)c(O)c(O)c2c1=O
InChIInChI=1S/C32H34N4O12/c1-35-12-17(14-5-3-2-4-6-14)20-23(39)21-18(46-25(20)15-7-9-16(37)10-8-15)11-19(22(38)24(21)40)47-30-28(42)32(45,13-36-31(33)34)27(41)26(48-30)29(43)44/h2-11,17,26-28,30,35,37-38,40-42,45H,12-13H2,1H3,(H,43,44)(H4,33,34,36)/t17-,26-,27+,28-,30+,32-/m0/s1
InChIKeyLTZTZKTXEQVRET-OWGVJHIESA-N
MW666.64 g/mol
LogP-0.16
Rot. Bonds10

About (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162810793) has the molecular formula C32H34N4O12 and a molecular weight of 666.64 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162810793
Molecular FormulaC32H34N4O12
Molecular Weight666.64 g/mol
Exact Mass666.22
IUPAC Name(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCNC[C@@H](c1ccccc1)c1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)c(O)c(O)c2c1=O
InChIInChI=1S/C32H34N4O12/c1-35-12-17(14-5-3-2-4-6-14)20-23(39)21-18(46-25(20)15-7-9-16(37)10-8-15)11-19(22(38)24(21)40)47-30-28(42)32(45,13-36-31(33)34)27(41)26(48-30)29(43)44/h2-11,17,26-28,30,35,37-38,40-42,45H,12-13H2,1H3,(H,43,44)(H4,33,34,36)/t17-,26-,27+,28-,30+,32-/m0/s1
InChIKeyLTZTZKTXEQVRET-OWGVJHIESA-N
XLogP-0.16
TPSA283.78 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 5-0.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162936936
6-[2-[2-(4b,5,6,7,8,8a-hexahydrophenanthren-9-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162807969
(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163032132
4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163014409
7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 24850405
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46208682
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102273825
(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163035029
(2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
CID 162803944
6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
CID 162803942
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid
CID 162911075
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162810793) is (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC[C@@H](c1ccccc1)c1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)c(O)c(O)c2c1=O.
What is the InChIKey of (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LTZTZKTXEQVRET-OWGVJHIESA-N. The full InChI is InChI=1S/C32H34N4O12/c1-35-12-17(14-5-3-2-4-6-14)20-23(39)21-18(46-25(20)15-7-9-16(37)10-8-15)11-19(22(38)24(21)40)47-30-28(42)32(45,13-36-31(33)34)27(41)26(48-30)29(43)44/h2-11,17,26-28,30,35,37-38,40-42,45H,12-13H2,1H3,(H,43,44)(H4,33,34,36)/t17-,26-,27+,28-,30+,32-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 666.64 g/mol, XLogP of -0.16, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162810793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).