Q104941802

[object Object]
Name(1r,2r,3s,4s,5s,7s,8r)-3-hydroxy-2,6,6,9-tetramethyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl (2e)-2-methylbut-2-enoate
WikidataQ104941802
Mol. formulaC25H34O6
CAS registry number-
Mol. weight430.5348

Representations

Temporary LOTUS idLTS0257376
Name(1r,2r,3s,4s,5s,7s,8r)-3-hydroxy-2,6,6,9-tetramethyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl (2e)-2-methylbut-2-enoate
Canonical SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C
2D SMILESCC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C(C)(C)C2C3C(=O)C=C(C)C2C3(C)C1O
IUPAC name(1R,2R,3S,4S,5S,7S,8R)-3-hydroxy-2,6,6,9-tetramethyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl (2E)-2-methylbut-2-enoate
InChIInChI=1S/C25H34O6/c1-9-12(3)22(28)30-19-20(27)25(8)16-14(5)11-15(26)17(25)18(16)24(6,7)21(19)31-23(29)13(4)10-2/h9-11,16-21,27H,1-8H3/b12-9+,13-10-/t16-,17+,18-,19-,20+,21+,25+/m0/s1
InChIKeyBPDIOBHYIIFEOF-BSRHRWRYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C3CCCCC2C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Stevia  Stevia pilosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsLongipinane sesquiterpenoids

Molecular Properties

Total atom number65
Heavy atom number31
Bond count33
Number of carbons25
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 0.99
Alogp4.14
Alogp217.16
Apol 71.483
Bpol 43.875
EccentricConnectivityIndexDescriptor 546
FmfDescriptor 0.3548
Fsp3 0.64
FragmentComplexityDescriptor 3559.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2290
Xlogp 2.986
ZagrebIndex 172
TopoPSA 89.9