(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione

C28H40O9 — CID 156581692

IUPAC(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione
SMILESCC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]6(C)C(=O)[C@H](O[C@@]46O5)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C28H40O9/c1-12(2)13(3)20(31)21-14(4)19-16(35-21)11-26(33)17-9-18(30)27(34)10-15(29)7-8-24(5)22(32)23(25(19,26)6)36-28(17,24)37-27/h9,12-16,19-21,23,29,31,33-34H,7-8,10-11H2,1-6H3/t13-,14+,15+,16+,19+,20-,21-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeyWGQMKMDPTKIRQA-QCSRYMEUSA-N
MW520.62 g/mol
LogP1.24
Rot. Bonds3

About (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione

(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione (PubChem CID 156581692) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione.

Molecular Properties

Compound Name(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione
PubChem CID156581692
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione
SMILESCC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]6(C)C(=O)[C@H](O[C@@]46O5)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C28H40O9/c1-12(2)13(3)20(31)21-14(4)19-16(35-21)11-26(33)17-9-18(30)27(34)10-15(29)7-8-24(5)22(32)23(25(19,26)6)36-28(17,24)37-27/h9,12-16,19-21,23,29,31,33-34H,7-8,10-11H2,1-6H3/t13-,14+,15+,16+,19+,20-,21-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeyWGQMKMDPTKIRQA-QCSRYMEUSA-N
XLogP1.24
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione?
The IUPAC name of (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione (CID 156581692) is (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione.
What is the SMILES notation for (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione?
The canonical SMILES for (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione is CC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]6(C)C(=O)[C@H](O[C@@]46O5)[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione?
The InChIKey is WGQMKMDPTKIRQA-QCSRYMEUSA-N. The full InChI is InChI=1S/C28H40O9/c1-12(2)13(3)20(31)21-14(4)19-16(35-21)11-26(33)17-9-18(30)27(34)10-15(29)7-8-24(5)22(32)23(25(19,26)6)36-28(17,24)37-27/h9,12-16,19-21,23,29,31,33-34H,7-8,10-11H2,1-6H3/t13-,14+,15+,16+,19+,20-,21-,23+,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione?
(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione has a molecular weight of 520.62 g/mol, XLogP of 1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione is sourced from PubChem (CID 156581692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).