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

C35H35N3O12 — CID 162802037

IUPAC(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@H]1CC(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)cc3o2)=Cc2ccccc21
InChIInChI=1S/C35H35N3O12/c1-2-15-9-17(10-16-5-3-4-6-19(15)16)21-11-18(39)7-8-20(21)23-12-22(40)26-24(48-23)13-25(27(41)28(26)42)49-33-31(44)35(47,14-38-34(36)37)30(43)29(50-33)32(45)46/h3-8,10-13,15,29-31,33,39,41-44,47H,2,9,14H2,1H3,(H,45,46)(H4,36,37,38)/t15-,29-,30+,31-,33-,35-/m0/s1
InChIKeyBTROZVUEWOQNGI-UCYXMMNXSA-N
MW689.67 g/mol
LogP1.93
Rot. Bonds8

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

(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162802037) has the molecular formula C35H35N3O12 and a molecular weight of 689.67 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162802037
Molecular FormulaC35H35N3O12
Molecular Weight689.67 g/mol
Exact Mass689.22
IUPAC Name(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@H]1CC(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)cc3o2)=Cc2ccccc21
InChIInChI=1S/C35H35N3O12/c1-2-15-9-17(10-16-5-3-4-6-19(15)16)21-11-18(39)7-8-20(21)23-12-22(40)26-24(48-23)13-25(27(41)28(26)42)49-33-31(44)35(47,14-38-34(36)37)30(43)29(50-33)32(45)46/h3-8,10-13,15,29-31,33,39,41-44,47H,2,9,14H2,1H3,(H,45,46)(H4,36,37,38)/t15-,29-,30+,31-,33-,35-/m0/s1
InChIKeyBTROZVUEWOQNGI-UCYXMMNXSA-N
XLogP1.93
TPSA271.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 51.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162802037) is (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H]1CC(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)cc3o2)=Cc2ccccc21.
What is the InChIKey of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BTROZVUEWOQNGI-UCYXMMNXSA-N. The full InChI is InChI=1S/C35H35N3O12/c1-2-15-9-17(10-16-5-3-4-6-19(15)16)21-11-18(39)7-8-20(21)23-12-22(40)26-24(48-23)13-25(27(41)28(26)42)49-33-31(44)35(47,14-38-34(36)37)30(43)29(50-33)32(45)46/h3-8,10-13,15,29-31,33,39,41-44,47H,2,9,14H2,1H3,(H,45,46)(H4,36,37,38)/t15-,29-,30+,31-,33-,35-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 689.67 g/mol, XLogP of 1.93, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-[(4S)-4-ethyl-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162802037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).