Q105184674

[object Object]
Name[(1s,4s,5r,9s,10r,13r)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-5-yl]methyl 3-(4-hydroxyphenyl)propanoate
WikidataQ105184674
Mol. formulaC29H40O3
CAS registry number-
Mol. weight436.6272

Representations

Temporary LOTUS idLTS0222494
Name[(1s,4s,5r,9s,10r,13r)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-5-yl]methyl 3-(4-hydroxyphenyl)propanoate
Canonical SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)COC(=O)CCc4ccc(O)cc4)[C@@H]2CC[C@@H]1C3
2D SMILESC=C1CC23CCC4C(C)(COC(=O)CCc5ccc(O)cc5)CCCC4(C)C2CCC1C3
IUPAC name[(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-5-yl]methyl 3-(4-hydroxyphenyl)propanoate
InChIInChI=1S/C29H40O3/c1-20-17-29-16-13-24-27(2,14-4-15-28(24,3)25(29)11-8-22(20)18-29)19-32-26(31)12-7-21-5-9-23(30)10-6-21/h5-6,9-10,22,24-25,30H,1,4,7-8,11-19H2,2-3H3/t22-,24-,25+,27+,28-,29-/m1/s1
InChIKeyNRNRNSVXTOYZFV-BWORFVDWSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CCCc1ccccc1)CC2CCCC3C2CCC45CCC(CCC34)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis quitensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number72
Heavy atom number32
Bond count36
Number of carbons29
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1
Alogp6.81
Alogp246.36
Apol 80.1177
Bpol 46.6023
EccentricConnectivityIndexDescriptor 936
FmfDescriptor 0.8438
Fsp3 0.6897
FragmentComplexityDescriptor 4784.03
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber3087
Xlogp 8.968
ZagrebIndex 184
TopoPSA 46.53