(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione

C28H34O9 — CID 134145867

IUPAC(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
SMILESCC1=C(CO)C[C@H]([C@]2(C)OC(=O)[C@]34[C@H](O)C[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)[C@H](O)C[C@H]24)OC1=O
InChIInChI=1S/C28H34O9/c1-13-14(12-29)9-22(36-23(13)33)26(3)18-11-21(32)28(35)16-8-7-15-5-4-6-19(30)25(15,2)17(16)10-20(31)27(18,28)24(34)37-26/h4,6-7,16-18,20-22,29,31-32,35H,5,8-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,25+,26-,27+,28+/m1/s1
InChIKeyRSQKAHLDQMIPCO-VCEOUDADSA-N
MW514.57 g/mol
LogP0.89
Rot. Bonds2

About (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione

(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione (PubChem CID 134145867) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione.

Molecular Properties

Compound Name(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
PubChem CID134145867
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
SMILESCC1=C(CO)C[C@H]([C@]2(C)OC(=O)[C@]34[C@H](O)C[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)[C@H](O)C[C@H]24)OC1=O
InChIInChI=1S/C28H34O9/c1-13-14(12-29)9-22(36-23(13)33)26(3)18-11-21(32)28(35)16-8-7-15-5-4-6-19(30)25(15,2)17(16)10-20(31)27(18,28)24(34)37-26/h4,6-7,16-18,20-22,29,31-32,35H,5,8-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,25+,26-,27+,28+/m1/s1
InChIKeyRSQKAHLDQMIPCO-VCEOUDADSA-N
XLogP0.89
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The IUPAC name of (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione (CID 134145867) is (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione.
What is the SMILES notation for (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The canonical SMILES for (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione is CC1=C(CO)C[C@H]([C@]2(C)OC(=O)[C@]34[C@H](O)C[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]3(O)[C@H](O)C[C@H]24)OC1=O.
What is the InChIKey of (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
The InChIKey is RSQKAHLDQMIPCO-VCEOUDADSA-N. The full InChI is InChI=1S/C28H34O9/c1-13-14(12-29)9-22(36-23(13)33)26(3)18-11-21(32)28(35)16-8-7-15-5-4-6-19(30)25(15,2)17(16)10-20(31)27(18,28)24(34)37-26/h4,6-7,16-18,20-22,29,31-32,35H,5,8-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione?
(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione has a molecular weight of 514.57 g/mol, XLogP of 0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione is sourced from PubChem (CID 134145867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).