(1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

C32H30N2O12 — CID 162813893

About (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

(1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 162813893) has the molecular formula C32H30N2O12 and a molecular weight of 634.59 g/mol. Its IUPAC name is (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• PubChem CID: 162813893
• Molecular Formula: C32H30N2O12
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.18
• IUPAC Name: (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• SMILES: CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4oc(-c5ccc(O)cc5/C=C/c5ccccc5)cc(=O)c4c(O)c3O)O[C@]1(C(=O)O)[C@H]2O
• InChI: InChI=1S/C32H30N2O12/c1-33-23-14-34-32(43)27(39)28(46-31(23,29(32)40)30(41)42)45-22-13-21-24(26(38)25(22)37)19(36)12-20(44-21)18-10-9-17(35)11-16(18)8-7-15-5-3-2-4-6-15/h2-13,23,27-29,33-35,37-40,43H,14H2,1H3,(H,41,42)/b8-7+/t23-,27+,28-,29-,31+,32-/m1/s1
• InChIKey: ORLOABGDSBFAHB-FNPRSTAYSA-N
• XLogP: 0.91
• TPSA: 231.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (CID 162813893) is (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

What is the SMILES notation for (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The canonical SMILES for (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4oc(-c5ccc(O)cc5/C=C/c5ccccc5)cc(=O)c4c(O)c3O)O[C@]1(C(=O)O)[C@H]2O.

What is the InChIKey of (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The InChIKey is ORLOABGDSBFAHB-FNPRSTAYSA-N. The full InChI is InChI=1S/C32H30N2O12/c1-33-23-14-34-32(43)27(39)28(46-31(23,29(32)40)30(41)42)45-22-13-21-24(26(38)25(22)37)19(36)12-20(44-21)18-10-9-17(35)11-16(18)8-7-15-5-3-2-4-6-15/h2-13,23,27-29,33-35,37-40,43H,14H2,1H3,(H,41,42)/b8-7+/t23-,27+,28-,29-,31+,32-/m1/s1.

What are the key properties of (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

(1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 634.59 g/mol, XLogP of 0.91, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5S,8R,9R)-3-[5,6-dihydroxy-2-[4-hydroxy-2-[(E)-2-phenylethenyl]phenyl]-4-oxochromen-7-yl]oxy-4,5,9-trihydroxy-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 162813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).