(1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

C60H46O24 — CID 134133864

About (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

(1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol (PubChem CID 134133864) has the molecular formula C60H46O24 and a molecular weight of 1151.00 g/mol. Its IUPAC name is (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

Molecular Properties

• Compound Name: (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• PubChem CID: 134133864
• Molecular Formula: C60H46O24
• Molecular Weight: 1151.00 g/mol
• Exact Mass: 1150.24
• IUPAC Name: (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3c(O)cc4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4
• InChI: InChI=1S/C60H46O24/c61-23-13-35(71)43-40(14-23)81-59(21-3-7-28(64)33(69)11-21)57(77)47(43)49-54-25(16-39(75)55(49)83-59)42(50(76)52(80-54)20-2-6-27(63)32(68)10-20)44-36(72)17-37(73)45-48-46-41(82-60(58(48)78,84-56(44)45)22-4-8-29(65)34(70)12-22)18-30(66)24-15-38(74)51(79-53(24)46)19-1-5-26(62)31(67)9-19/h1-14,16-18,38,42,47-48,50-52,57-58,61-78H,15H2/t38-,42+,47-,48+,50+,51+,52-,57-,58+,59+,60+/m1/s1
• InChIKey: CTJWXJIYAOPWLM-VGXSJNNDSA-N
• XLogP: 5.49
• TPSA: 419.52 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.00
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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 (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The IUPAC name of (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol (CID 134133864) is (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

What is the SMILES notation for (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The canonical SMILES for (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3c(O)cc4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4.

What is the InChIKey of (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The InChIKey is CTJWXJIYAOPWLM-VGXSJNNDSA-N. The full InChI is InChI=1S/C60H46O24/c61-23-13-35(71)43-40(14-23)81-59(21-3-7-28(64)33(69)11-21)57(77)47(43)49-54-25(16-39(75)55(49)83-59)42(50(76)52(80-54)20-2-6-27(63)32(68)10-20)44-36(72)17-37(73)45-48-46-41(82-60(58(48)78,84-56(44)45)22-4-8-29(65)34(70)12-22)18-30(66)24-15-38(74)51(79-53(24)46)19-1-5-26(62)31(67)9-19/h1-14,16-18,38,42,47-48,50-52,57-58,61-78H,15H2/t38-,42+,47-,48+,50+,51+,52-,57-,58+,59+,60+/m1/s1.

What are the key properties of (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

(1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol has a molecular weight of 1151.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,13S,21S)-16-[(1R,5R,6S,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,10,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-7-yl]-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol is sourced from PubChem (CID 134133864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).