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

C64H46O29 — CID 118473306

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

[(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (PubChem CID 118473306) has the molecular formula C64H46O29 and a molecular weight of 1279.04 g/mol. Its IUPAC name is [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
• PubChem CID: 118473306
• Molecular Formula: C64H46O29
• Molecular Weight: 1279.04 g/mol
• Exact Mass: 1278.21
• IUPAC Name: [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[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)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1
• InChI: InChI=1S/C64H46O29/c65-24-9-34(68)31-17-48(91-63(86)22-5-37(71)53(79)38(72)6-22)59(88-45(31)12-24)20-1-27-29(15-43(77)57(83)51(27)55(81)41(75)3-20)60-49(18-32-35(69)10-25(66)13-46(32)89-60)92-62(85)21-2-28-30(16-44(78)58(84)52(28)56(82)42(76)4-21)61-50(19-33-36(70)11-26(67)14-47(33)90-61)93-64(87)23-7-39(73)54(80)40(74)8-23/h1-16,48-50,59-61,65-74,77-80,83-84H,17-19H2,(H,75,81)(H,76,82)/t48-,49+,50-,59-,60+,61-/m1/s1
• InChIKey: ZWMAIHQXURFWIF-SIWNIPAZSA-N
• XLogP: 6.12
• TPSA: 504.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (CID 118473306) is [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.

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

The canonical SMILES for [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[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)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1.

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

The InChIKey is ZWMAIHQXURFWIF-SIWNIPAZSA-N. The full InChI is InChI=1S/C64H46O29/c65-24-9-34(68)31-17-48(91-63(86)22-5-37(71)53(79)38(72)6-22)59(88-45(31)12-24)20-1-27-29(15-43(77)57(83)51(27)55(81)41(75)3-20)60-49(18-32-35(69)10-25(66)13-46(32)89-60)92-62(85)21-2-28-30(16-44(78)58(84)52(28)56(82)42(76)4-21)61-50(19-33-36(70)11-26(67)14-47(33)90-61)93-64(87)23-7-39(73)54(80)40(74)8-23/h1-16,48-50,59-61,65-74,77-80,83-84H,17-19H2,(H,75,81)(H,76,82)/t48-,49+,50-,59-,60+,61-/m1/s1.

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

[(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 1279.04 g/mol, XLogP of 6.12, 9 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-[8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 118473306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).