[(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate

C50H38O21 — CID 154497570

About [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate

[(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate (PubChem CID 154497570) has the molecular formula C50H38O21 and a molecular weight of 974.83 g/mol. Its IUPAC name is [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate
• PubChem CID: 154497570
• Molecular Formula: C50H38O21
• Molecular Weight: 974.83 g/mol
• Exact Mass: 974.19
• IUPAC Name: [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate
• SMILES: O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(=O)c2c(O)c(O)c([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2c1)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1
• InChI: InChI=1S/C50H38O21/c51-19-6-28(54)24-13-34(60)48(69-36(24)9-19)23-12-33(59)45(65)41-22(23)3-18(5-32(58)44(41)64)50(67)71-39-15-26-30(56)8-21(53)11-38(26)68-47(39)17-1-16-2-27(42(62)46(66)40(16)43(63)31(57)4-17)49-35(61)14-25-29(55)7-20(52)10-37(25)70-49/h1-12,34-35,39,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)/t34-,35+,39+,47+,48-,49+/m1/s1
• InChIKey: ONLPRKIUWSLKFG-MJPZTYAQSA-N
• XLogP: 4.16
• TPSA: 371.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.83
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate?

The IUPAC name of [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate (CID 154497570) is [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate.

What is the SMILES notation for [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate?

The canonical SMILES for [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate is O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(=O)c2c(O)c(O)c([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2c1)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1.

What is the InChIKey of [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate?

The InChIKey is ONLPRKIUWSLKFG-MJPZTYAQSA-N. The full InChI is InChI=1S/C50H38O21/c51-19-6-28(54)24-13-34(60)48(69-36(24)9-19)23-12-33(59)45(65)41-22(23)3-18(5-32(58)44(41)64)50(67)71-39-15-26-30(56)8-21(53)11-38(26)68-47(39)17-1-16-2-27(42(62)46(66)40(16)43(63)31(57)4-17)49-35(61)14-25-29(55)7-20(52)10-37(25)70-49/h1-12,34-35,39,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)/t34-,35+,39+,47+,48-,49+/m1/s1.

What are the key properties of [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate?

[(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate has a molecular weight of 974.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-2-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulene-8-carboxylate is sourced from PubChem (CID 154497570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).