[(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate

C41H30O27 — CID 163005778

About [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate

[(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163005778) has the molecular formula C41H30O27 and a molecular weight of 954.66 g/mol. Its IUPAC name is [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 163005778
• Molecular Formula: C41H30O27
• Molecular Weight: 954.66 g/mol
• Exact Mass: 954.10
• IUPAC Name: [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C1O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]3C1=CC(=O)[C@@](O)(O4)C3(O)O)[C@@H]2OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-38(58)14-8-23(49)41(61)40(59,60)25(14)24-13(37(57)64-30)7-21(48)29(53)31(24)68-41/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30+,32+,33-,39+,41-/m1/s1
• InChIKey: OQXYCGOKVIVGTD-FBFAYCTPSA-N
• XLogP: -1.08
• TPSA: 450.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.66
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate (CID 163005778) is [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate is O=C1O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]3C1=CC(=O)[C@@](O)(O4)C3(O)O)[C@@H]2OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is OQXYCGOKVIVGTD-FBFAYCTPSA-N. The full InChI is InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-38(58)14-8-23(49)41(61)40(59,60)25(14)24-13(37(57)64-30)7-21(48)29(53)31(24)68-41/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30+,32+,33-,39+,41-/m1/s1.

What are the key properties of [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate?

[(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 954.66 g/mol, XLogP of -1.08, 7 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163005778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).