(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one

C21H34O11 — CID 139600251

IUPAC(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
SMILESC/C1=C/CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3/b12-5-/t11-,13+,14+,15-,16+,17-,19+,20+,21+/m0/s1
InChIKeyFSTIKTPQGMHLFJ-ALAGATMKSA-N
MW462.49 g/mol
LogP-1.41
Rot. Bonds

About (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one

(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one (PubChem CID 139600251) has the molecular formula C21H34O11 and a molecular weight of 462.49 g/mol. Its IUPAC name is (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one.

Molecular Properties

Compound Name(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
PubChem CID139600251
Molecular FormulaC21H34O11
Molecular Weight462.49 g/mol
Exact Mass462.21
IUPAC Name(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
SMILESC/C1=C/CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3/b12-5-/t11-,13+,14+,15-,16+,17-,19+,20+,21+/m0/s1
InChIKeyFSTIKTPQGMHLFJ-ALAGATMKSA-N
XLogP-1.41
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 ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The IUPAC name of (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one (CID 139600251) is (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one.
What is the SMILES notation for (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The canonical SMILES for (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one is C/C1=C/CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The InChIKey is FSTIKTPQGMHLFJ-ALAGATMKSA-N. The full InChI is InChI=1S/C21H34O11/c1-11-4-3-5-12(2)18(26)30-9-21(27)10-31-20(17(21)25)29-8-13-14(22)15(23)16(24)19(32-13)28-7-6-11/h5,11,13-17,19-20,22-25,27H,3-4,6-10H2,1-2H3/b12-5-/t11-,13+,14+,15-,16+,17-,19+,20+,21+/m0/s1.
What are the key properties of (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
(1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one has a molecular weight of 462.49 g/mol, XLogP of -1.41, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,11Z,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one is sourced from PubChem (CID 139600251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).