Q104922456

[object Object]
Name(1s,4r,6s,8r,9s,10s,11r,16r)-8,11-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-16-yl acetate
WikidataQ104922456
Mol. formulaC26H34O9
CAS registry number-
Mol. weight490.5438

Representations

Temporary LOTUS idLTS0180487
Name(1s,4r,6s,8r,9s,10s,11r,16r)-8,11-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-16-yl acetate
Canonical SMILESC=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@@H](OC(C)=O)[C@@]4(C)[C@@H]2[C@H](OC(C)=O)CC1[C@H]3OC(C)=O
2D SMILESC=C1C(=O)C23CC(=O)C4C(C)(C)C(O)CC(OC(C)=O)C4(C)C2C(OC(C)=O)CC1C3OC(C)=O
IUPAC name(1S,4R,6S,8R,9S,10S,11R,16R)-8,11-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-16-yl acetate
InChIInChI=1S/C26H34O9/c1-11-15-8-17(33-12(2)27)21-25(7)19(34-13(3)28)9-18(31)24(5,6)20(25)16(30)10-26(21,22(11)32)23(15)35-14(4)29/h15,17-21,23,31H,1,8-10H2,2-7H3/t15?,17-,18+,19-,20-,21+,23-,25-,26-/m1/s1
InChIKeyBAVBEFCVSUJVKK-JZSUEZJISA-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 adenanthus Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number69
Heavy atom number35
Bond count38
Number of carbons26
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.08
Alogp0.17
Alogp20.03
Apol 75.649
Bpol 47.707
EccentricConnectivityIndexDescriptor 579
FmfDescriptor 0.4571
Fsp3 0.7308
FragmentComplexityDescriptor 3994.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2870
Xlogp 0.655
ZagrebIndex 202
TopoPSA 133.27