(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol

C32H26O11 — CID 14608471

IUPAC(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
SMILESOc1ccc2c(c1)OC[C@@](O)([C@@H]1O[C@]34COc5cc(O)ccc5[C@@]3(O1)c1cc(O)c(O)cc1C4)Cc1cc(O)c(O)cc1-2
InChIInChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m1/s1
InChIKeyPTEHIEUVVCAMMF-SEVDZJIVSA-N
MW586.55 g/mol
LogP3.26
Rot. Bonds1

About (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol

(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol (PubChem CID 14608471) has the molecular formula C32H26O11 and a molecular weight of 586.55 g/mol. Its IUPAC name is (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol.

Molecular Properties

Compound Name(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
PubChem CID14608471
Molecular FormulaC32H26O11
Molecular Weight586.55 g/mol
Exact Mass586.15
IUPAC Name(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
SMILESOc1ccc2c(c1)OC[C@@](O)([C@@H]1O[C@]34COc5cc(O)ccc5[C@@]3(O1)c1cc(O)c(O)cc1C4)Cc1cc(O)c(O)cc1-2
InChIInChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m1/s1
InChIKeyPTEHIEUVVCAMMF-SEVDZJIVSA-N
XLogP3.26
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 53.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol?
The IUPAC name of (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol (CID 14608471) is (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol.
What is the SMILES notation for (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol?
The canonical SMILES for (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol is Oc1ccc2c(c1)OC[C@@](O)([C@@H]1O[C@]34COc5cc(O)ccc5[C@@]3(O1)c1cc(O)c(O)cc1C4)Cc1cc(O)c(O)cc1-2.
What is the InChIKey of (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol?
The InChIKey is PTEHIEUVVCAMMF-SEVDZJIVSA-N. The full InChI is InChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m1/s1.
What are the key properties of (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol?
(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol has a molecular weight of 586.55 g/mol, XLogP of 3.26, 1 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol is sourced from PubChem (CID 14608471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).