(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one

C21H34O11 — CID 56776281

IUPAC(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
SMILESC/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O11/c1-10-4-3-5-11(2)19(27)32-18-14(23)12(22)8-29-21(18)30-9-13-15(24)16(25)17(26)20(31-13)28-7-6-10/h5,10,12-18,20-26H,3-4,6-9H2,1-2H3/b11-5+/t10?,12-,13+,14-,15+,16-,17+,18+,20+,21-/m0/s1
InChIKeyOGCGLORCFYTCJG-SBRVMSJJSA-N
MW462.49 g/mol
LogP-1.42
Rot. Bonds

About (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one

(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one (PubChem CID 56776281) has the molecular formula C21H34O11 and a molecular weight of 462.49 g/mol. Its IUPAC name is (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one.

Molecular Properties

Compound Name(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
PubChem CID56776281
Molecular FormulaC21H34O11
Molecular Weight462.49 g/mol
Exact Mass462.21
IUPAC Name(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
SMILESC/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O11/c1-10-4-3-5-11(2)19(27)32-18-14(23)12(22)8-29-21(18)30-9-13-15(24)16(25)17(26)20(31-13)28-7-6-10/h5,10,12-18,20-26H,3-4,6-9H2,1-2H3/b11-5+/t10?,12-,13+,14-,15+,16-,17+,18+,20+,21-/m0/s1
InChIKeyOGCGLORCFYTCJG-SBRVMSJJSA-N
XLogP-1.42
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one?
The IUPAC name of (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one (CID 56776281) is (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one.
What is the SMILES notation for (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one?
The canonical SMILES for (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one is C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one?
The InChIKey is OGCGLORCFYTCJG-SBRVMSJJSA-N. The full InChI is InChI=1S/C21H34O11/c1-10-4-3-5-11(2)19(27)32-18-14(23)12(22)8-29-21(18)30-9-13-15(24)16(25)17(26)20(31-13)28-7-6-10/h5,10,12-18,20-26H,3-4,6-9H2,1-2H3/b11-5+/t10?,12-,13+,14-,15+,16-,17+,18+,20+,21-/m0/s1.
What are the key properties of (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one?
(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one has a molecular weight of 462.49 g/mol, XLogP of -1.42, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one is sourced from PubChem (CID 56776281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).