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

C37H37N3O12 — CID 162807969

About 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

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 (PubChem CID 162807969) has the molecular formula C37H37N3O12 and a molecular weight of 715.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162807969
• Molecular Formula: C37H37N3O12
• Molecular Weight: 715.71 g/mol
• Exact Mass: 715.24
• IUPAC Name: 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
• SMILES: NC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C5CCCCC45)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
• InChI: InChI=1S/C37H37N3O12/c38-36(39)40-15-37(49)32(45)31(34(47)48)52-35(33(37)46)51-27-14-26-28(30(44)29(27)43)24(42)13-25(50-26)21-10-9-17(41)12-23(21)22-11-16-5-1-2-6-18(16)19-7-3-4-8-20(19)22/h1-2,5-6,9-14,19-20,31-33,35,41,43-46,49H,3-4,7-8,15H2,(H,47,48)(H4,38,39,40)
• InChIKey: RWCQIOJMHUYLPR-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 271.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.71
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C5CCCCC45)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O.

What is the InChIKey of 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?

The InChIKey is RWCQIOJMHUYLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O12/c38-36(39)40-15-37(49)32(45)31(34(47)48)52-35(33(37)46)51-27-14-26-28(30(44)29(27)43)24(42)13-25(50-26)21-10-9-17(41)12-23(21)22-11-16-5-1-2-6-18(16)19-7-3-4-8-20(19)22/h1-2,5-6,9-14,19-20,31-33,35,41,43-46,49H,3-4,7-8,15H2,(H,47,48)(H4,38,39,40).

What are the key properties of 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?

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 has a molecular weight of 715.71 g/mol, XLogP of 2.32, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162807969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).