Q105030087

[object Object]
Name(1s,4s,6s,9s,10s,11s,13s)-11-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
WikidataQ105030087
Mol. formulaC22H30O5
CAS registry number-
Mol. weight374.4714

Representations

Temporary LOTUS idLTS0044307
Name(1s,4s,6s,9s,10s,11s,13s)-11-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
Canonical SMILESC=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3
2D SMILESC=C1C(=O)C23CC(=O)C4C(C)(C)C(OC(C)=O)CCC4(C)C2C(O)CC1C3
IUPAC name(1S,4S,6S,9S,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
InChIInChI=1S/C22H30O5/c1-11-13-8-14(24)18-21(5)7-6-16(27-12(2)23)20(3,4)17(21)15(25)10-22(18,9-13)19(11)26/h13-14,16-18,24H,1,6-10H2,2-5H3/t13-,14+,16+,17-,18+,21-,22+/m1/s1
InChIKeyHLCYOGGWAXHDHK-IYDTZGOUSA-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 inflexus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number57
Heavy atom number27
Bond count30
Number of carbons22
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.09
Alogp1.67
Alogp22.78
Apol 62.7338
Bpol 37.5862
EccentricConnectivityIndexDescriptor 482
FmfDescriptor 0.5926
Fsp3 0.7727
FragmentComplexityDescriptor 2898.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1514
Xlogp 1.446
ZagrebIndex 162
TopoPSA 80.67