Q104911748

[object Object]
Name(1r,4s,5r,9s,10s,13r,15s)-5,9-dimethyl-14-methylidene-15-[(2-methylprop-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
WikidataQ104911748
Mol. formulaC24H34O4
CAS registry number-
Mol. weight386.5253

Representations

Temporary LOTUS idLTS0192497
Name(1r,4s,5r,9s,10s,13r,15s)-5,9-dimethyl-14-methylidene-15-[(2-methylprop-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
Canonical SMILESC=C(C)C(=O)O[C@H]1C(=C)[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2
2D SMILESC=C(C)C(=O)OC1C(=C)C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC13C2
IUPAC name(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(2-methylprop-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
InChIInChI=1S/C24H34O4/c1-14(2)20(25)28-19-15(3)16-7-8-18-22(4)10-6-11-23(5,21(26)27)17(22)9-12-24(18,19)13-16/h16-19H,1,3,6-13H2,2,4-5H3,(H,26,27)/t16-,17+,18+,19+,22-,23-,24-/m1/s1
InChIKeyAGFZWPUDRZOSPR-KYKUXKSPSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CCC(CCC23)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Mikania  Mikania hirsutissima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Mikania  Mikania arrojadoi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ichthyothere  Ichthyothere connata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number62
Heavy atom number28
Bond count31
Number of carbons24
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.2
Alogp5.31
Alogp228.16
Apol 68.119
Bpol 41.001
EccentricConnectivityIndexDescriptor 505
FmfDescriptor 0.5714
Fsp3 0.75
FragmentComplexityDescriptor 3469.04
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber1737
Xlogp 5.39
ZagrebIndex 164
TopoPSA 63.6