Q105384756

[object Object]
Name2,3,10-tris(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-7-yl 3-phenylprop-2-enoate
WikidataQ105384756
Mol. formulaC35H42O10
CAS registry number-
Mol. weight622.7033

Representations

Temporary LOTUS idLTS0185477
Name2,3,10-tris(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-7-yl 3-phenylprop-2-enoate
Canonical SMILESC=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(OC(C)=O)C(OC(C)=O)C34OC3(C)C(=O)CC(C(OC(C)=O)C12)C4(C)C
2D SMILESC=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(OC(C)=O)C(OC(C)=O)C34OC3(C)C(=O)CC(C(OC(C)=O)C12)C4(C)C
IUPAC name2,3,10-tris(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-7-yl 3-phenylprop-2-enoate
InChIInChI=1S/C35H42O10/c1-19-25(44-27(40)15-14-23-12-10-9-11-13-23)16-17-33(7)28(19)29(41-20(2)36)24-18-26(39)34(8)35(45-34,32(24,5)6)31(43-22(4)38)30(33)42-21(3)37/h9-15,24-25,28-31H,1,16-18H2,2-8H3
InChIKeyZVYBIARXHLUXGT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CCC3CCC45OC5CCC(CC3C2)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Taxaceae  Taxus  Taxus baccata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Taxaceae  Taxus  Taxus canadensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Taxaceae  Taxus  Taxus cuspidata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsTaxane diterpenoids

Molecular Properties

Total atom number87
Heavy atom number45
Bond count49
Number of carbons35
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.13
Alogp3.56
Alogp212.71
Apol 97.6253
Bpol 60.2847
EccentricConnectivityIndexDescriptor 1240
FmfDescriptor 0.5778
Fsp3 0.5714
FragmentComplexityDescriptor 6301.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber6383
Xlogp 4.019
ZagrebIndex 254
TopoPSA 134.8