3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid

C35H40N2O14 — CID 162825918

About 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162825918) has the molecular formula C35H40N2O14 and a molecular weight of 712.71 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 162825918
• Molecular Formula: C35H40N2O14
• Molecular Weight: 712.71 g/mol
• Exact Mass: 712.25
• IUPAC Name: 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3ccc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCC4C=C(O)C=CC43)C21
• InChI: InChI=1S/C35H40N2O14/c1-45-20-8-6-18-24-28(49-29(18)30(20)46-2)17-5-4-16(12-21(17)51-35(24)10-9-14-11-15(38)3-7-19(14)35)47-34-27(44)25(42)26(43)31(50-34)32(33(36)37)48-23(41)13-22(39)40/h3-8,11-12,14,19,24-28,31-34,38,42-44H,9-10,13,36-37H2,1-2H3,(H,39,40)
• InChIKey: DWVYZFROPNBWIW-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 251.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid (CID 162825918) is 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)OC1c3ccc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCC4C=C(O)C=CC43)C21.

What is the InChIKey of 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is DWVYZFROPNBWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O14/c1-45-20-8-6-18-24-28(49-29(18)30(20)46-2)17-5-4-16(12-21(17)51-35(24)10-9-14-11-15(38)3-7-19(14)35)47-34-27(44)25(42)26(43)31(50-34)32(33(36)37)48-23(41)13-22(39)40/h3-8,11-12,14,19,24-28,31-34,38,42-44H,9-10,13,36-37H2,1-2H3,(H,39,40).

What are the key properties of 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 712.71 g/mol, XLogP of 0.91, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162825918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).