Q82897010

[object Object]
Name(2r,4r,6s,11s)-2,8-bis(acetyloxy)-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl acetate
WikidataQ82897010
Mol. formulaC26H36O9
CAS registry number-
Mol. weight492.5596

Representations

Temporary LOTUS idLTS0265745
Name(2r,4r,6s,11s)-2,8-bis(acetyloxy)-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl acetate
Canonical SMILESC=C1C(=O)C23CC1C[C@H](OC(C)=O)C2C1(C)C(OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(O)[C@@H]3OC(C)=O
2D SMILESC=C1C(=O)C23CC1CC(OC(C)=O)C2C1(C)C(OC(C)=O)CC(O)C(C)(C)C1C(O)C3OC(C)=O
IUPAC name(2R,4R,6S,11S)-2,8-bis(acetyloxy)-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl acetate
InChIInChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15?,16-,17-,18?,19?,20?,21+,23-,25?,26?/m0/s1
InChIKeyQTLPNFQMZWBMDF-QWOINNSUSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CCC(CCC23)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon weisiensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon weisiensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon nervosus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon adenanthus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon calcicola Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon tenuifolius Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon adenanthus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number71
Heavy atom number35
Bond count38
Number of carbons26
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.06
Alogp0.55
Alogp20.3
Apol 76.9825
Bpol 48.9355
EccentricConnectivityIndexDescriptor 566
FmfDescriptor 0.4571
Fsp3 0.7692
FragmentComplexityDescriptor 4286.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2830
Xlogp 1.068
ZagrebIndex 202
TopoPSA 136.43