(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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

C30H24O14 — CID 162946301

IUPAC(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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
SMILESOc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C4
InChIInChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2/t19-,24+,27+,29+,30-/m0/s1
InChIKeySJDDGZBVGOKCKT-AUAPZSSCSA-N
MW608.51 g/mol
LogP2.20
Rot. Bonds2

About (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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

(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 162946301) has the molecular formula C30H24O14 and a molecular weight of 608.51 g/mol. Its IUPAC name is (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 CID162946301
Molecular FormulaC30H24O14
Molecular Weight608.51 g/mol
Exact Mass608.12
IUPAC Name(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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
SMILESOc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C4
InChIInChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2/t19-,24+,27+,29+,30-/m0/s1
InChIKeySJDDGZBVGOKCKT-AUAPZSSCSA-N
XLogP2.20
TPSA250.22 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 52.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 with MolForge

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Related Compounds

5,13-bis(3,4,5-trihydroxyphenyl)-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 14521015
(1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-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 53349182
(1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 101142577
[9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate
CID 14521014
(5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-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 10626681
13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-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 14586214
(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
CID 132991360
(1R,7S,15R,19R,26S,27R,31S,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
CID 152771879
(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
CID 102228987
(1R,5S,6S,7R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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 163195011
(1R,5R,6R,7S,13S)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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 163337818
(1S,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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 99649069

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 162946301) is (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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(c3cc(O)c(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C4.
What is the InChIKey of (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 SJDDGZBVGOKCKT-AUAPZSSCSA-N. The full InChI is InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2/t19-,24+,27+,29+,30-/m0/s1.
What are the key properties of (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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?
(1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 608.51 g/mol, XLogP of 2.20, 2 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,13S,21R)-5,13-bis(3,4,5-trihydroxyphenyl)-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 162946301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).