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

C36H42N4O13 — CID 162905645

About 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

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 (PubChem CID 162905645) has the molecular formula C36H42N4O13 and a molecular weight of 738.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162905645
• Molecular Formula: C36H42N4O13
• Molecular Weight: 738.75 g/mol
• Exact Mass: 738.27
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3-c3ccc(N)nc3)OC3(CCCC3)C21
• InChI: InChI=1S/C36H42N4O13/c1-47-19-7-6-17-25-31(51-29(17)30(19)48-2)24-18(15-5-8-21(37)40-14-15)11-16(12-20(24)53-36(25)9-3-4-10-36)49-35-28(46)26(44)27(45)32(52-35)33(34(38)39)50-23(43)13-22(41)42/h5-8,11-12,14,25-28,31-35,44-46H,3-4,9-10,13,38-39H2,1-2H3,(H2,37,40)(H,41,42)
• InChIKey: PBUATNYNBJIDRD-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 270.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.75
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1OC)OC1c3c(cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3-c3ccc(N)nc3)OC3(CCCC3)C21.

What is the InChIKey of 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?

The InChIKey is PBUATNYNBJIDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O13/c1-47-19-7-6-17-25-31(51-29(17)30(19)48-2)24-18(15-5-8-21(37)40-14-15)11-16(12-20(24)53-36(25)9-3-4-10-36)49-35-28(46)26(44)27(45)32(52-35)33(34(38)39)50-23(43)13-22(41)42/h5-8,11-12,14,25-28,31-35,44-46H,3-4,9-10,13,38-39H2,1-2H3,(H2,37,40)(H,41,42).

What are the key properties of 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?

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 has a molecular weight of 738.75 g/mol, XLogP of 1.09, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162905645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).