Q105184215

[object Object]
Name(1r,2r,3s,4s,5s,6r,9s,10s,13r)-2,3-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
WikidataQ105184215
Mol. formulaC22H34O5
CAS registry number-
Mol. weight378.5032

Representations

Temporary LOTUS idLTS0130825
Name(1r,2r,3s,4s,5s,6r,9s,10s,13r)-2,3-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
Canonical SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@](C)(CO)[C@H]1[C@H](O)[C@@H]3O
2D SMILESC=C1CC23CC1CCC2C1(C)CCC(OC(C)=O)C(C)(CO)C1C(O)C3O
IUPAC name(1R,2R,3S,4S,5S,6R,9S,10S,13R)-2,3-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
InChIInChI=1S/C22H34O5/c1-12-9-22-10-14(12)5-6-15(22)20(3)8-7-16(27-13(2)24)21(4,11-23)18(20)17(25)19(22)26/h14-19,23,25-26H,1,5-11H2,2-4H3/t14-,15+,16-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyNRABJURUZYJFFL-OEZURGNFSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CCC(CCC23)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis argyrea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis athoa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsDolastane diterpenoids|Kaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number61
Heavy atom number27
Bond count30
Number of carbons22
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.01
Alogp1.82
Alogp23.3
Apol 65.401
Bpol 40.043
EccentricConnectivityIndexDescriptor 478
FmfDescriptor 0.5926
Fsp3 0.8636
FragmentComplexityDescriptor 3394.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1508
Xlogp 3.116
ZagrebIndex 160
TopoPSA 86.99