Q105233802

[object Object]
Name2'-(acetyloxy)-5'-[2-(2-hydroxyoxolan-3-yl)ethyl]-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl 2-methylbut-2-enoate
WikidataQ105233802
Mol. formulaC27H40O8
CAS registry number-
Mol. weight492.6027

Representations

Temporary LOTUS idLTS0063867
Name2'-(acetyloxy)-5'-[2-(2-hydroxyoxolan-3-yl)ethyl]-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)OC1OC2CC3C(C)(CCC4CCOC4O)C(C)CC(OC(C)=O)C13C1(CO1)C2
2D SMILESCC=C(C)C(=O)OC1OC2CC3C(C)(CCC4CCOC4O)C(C)CC(OC(C)=O)C13C1(CO1)C2
IUPAC name2'-(acetyloxy)-5'-[2-(2-hydroxyoxolan-3-yl)ethyl]-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl 2-methylbut-2-enoate
InChIInChI=1S/C27H40O8/c1-6-15(2)22(29)35-24-27-20(12-19(34-24)13-26(27)14-32-26)25(5,9-7-18-8-10-31-23(18)30)16(3)11-21(27)33-17(4)28/h6,16,18-21,23-24,30H,7-14H2,1-5H3
InChIKeyRCMIEMHQDSMCOM-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC(C1)CCC2CCCC34COC(CC23)CC54OC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Scutellaria  Scutellaria galericulata Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Lamiaceae  Scutellaria  Scutellaria columnae 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number75
Heavy atom number35
Bond count39
Number of carbons27
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 0.99
Alogp2.85
Alogp28.11
Apol 80.6077
Bpol 55.2243
EccentricConnectivityIndexDescriptor 742
FmfDescriptor 0.6
Fsp3 0.8519
FragmentComplexityDescriptor 5051.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber3221
Xlogp 4.335
ZagrebIndex 202
TopoPSA 103.82