(19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione

C42H28O25 — CID 163099710

About (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione

(19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione (PubChem CID 163099710) has the molecular formula C42H28O25 and a molecular weight of 932.66 g/mol. Its IUPAC name is (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione.

Molecular Properties

• Compound Name: (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione
• PubChem CID: 163099710
• Molecular Formula: C42H28O25
• Molecular Weight: 932.66 g/mol
• Exact Mass: 932.09
• IUPAC Name: (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione
• SMILES: O=C1Oc2c(c(O)cc3c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]([C@@H]2CC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)c5c4C(=O)O[C@@H]2[C@@H]5O)[C@@H](O)COC3=O)Oc2c1cc(O)c(O)c2O
• InChI: InChI=1S/C42H28O25/c43-12-4-10(35-31(56)23-22(42(62)66-35)21(29(54)32(57)30(23)55)18-7(12)1-13(44)24(49)27(18)52)34-17(48)6-63-39(59)9-3-16(47)37-38(67-41(61)11-5-15(46)26(51)33(58)36(11)64-37)20(9)19-8(40(60)65-34)2-14(45)25(50)28(19)53/h1-3,5,10,17,31,34-35,44-58H,4,6H2/t10-,17-,31+,34-,35-/m0/s1
• InChIKey: RHPWCDNXTPHXDK-GYXILGHSSA-N
• XLogP: 2.05
• TPSA: 434.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.66
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione?

The IUPAC name of (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione (CID 163099710) is (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione.

What is the SMILES notation for (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione?

The canonical SMILES for (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione is O=C1Oc2c(c(O)cc3c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]([C@@H]2CC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)c5c4C(=O)O[C@@H]2[C@@H]5O)[C@@H](O)COC3=O)Oc2c1cc(O)c(O)c2O.

What is the InChIKey of (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione?

The InChIKey is RHPWCDNXTPHXDK-GYXILGHSSA-N. The full InChI is InChI=1S/C42H28O25/c43-12-4-10(35-31(56)23-22(42(62)66-35)21(29(54)32(57)30(23)55)18-7(12)1-13(44)24(49)27(18)52)34-17(48)6-63-39(59)9-3-16(47)37-38(67-41(61)11-5-15(46)26(51)33(58)36(11)64-37)20(9)19-8(40(60)65-34)2-14(45)25(50)28(19)53/h1-3,5,10,17,31,34-35,44-58H,4,6H2/t10-,17-,31+,34-,35-/m0/s1.

What are the key properties of (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione?

(19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione has a molecular weight of 932.66 g/mol, XLogP of 2.05, 1 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (19S,20S)-20-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione is sourced from PubChem (CID 163099710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).