(1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione

C48H34O26 — CID 154496299

About (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione

(1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione (PubChem CID 154496299) has the molecular formula C48H34O26 and a molecular weight of 1026.77 g/mol. Its IUPAC name is (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione.

Molecular Properties

• Compound Name: (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
• PubChem CID: 154496299
• Molecular Formula: C48H34O26
• Molecular Weight: 1026.77 g/mol
• Exact Mass: 1026.13
• IUPAC Name: (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
• SMILES: O=C1O[C@@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2O)[C@H]2OC(=O)[C@H]3C(=C(O)C(=O)[C@]34Oc3cc(O)c5c(c3[C@@H]24)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C5)c2c1cc(O)c(O)c2O
• InChI: InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2/t21-,22+,29-,30+,38-,40+,41-,42-,48+/m0/s1
• InChIKey: QVQMITBCNKWSNM-OUXXFMEGSA-N
• XLogP: 1.46
• TPSA: 444.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.77
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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 (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione?

The IUPAC name of (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione (CID 154496299) is (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione.

What is the SMILES notation for (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione?

The canonical SMILES for (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione is O=C1O[C@@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2O)[C@H]2OC(=O)[C@H]3C(=C(O)C(=O)[C@]34Oc3cc(O)c5c(c3[C@@H]24)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C5)c2c1cc(O)c(O)c2O.

What is the InChIKey of (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione?

The InChIKey is QVQMITBCNKWSNM-OUXXFMEGSA-N. The full InChI is InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2/t21-,22+,29-,30+,38-,40+,41-,42-,48+/m0/s1.

What are the key properties of (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione?

(1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione has a molecular weight of 1026.77 g/mol, XLogP of 1.46, 2 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione is sourced from PubChem (CID 154496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).