Q104970138

[object Object]
Name(2e)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-7-oxohept-2-enoic acid
WikidataQ104970138
Mol. formulaC30H44O4
CAS registry number-
Mol. weight468.6691

Representations

Temporary LOTUS idLTS0025973
Name(2e)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-7-oxohept-2-enoic acid
Canonical SMILESC/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O
2D SMILESCC(=CCCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O
IUPAC name(2E)-6-{3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methyl-7-oxohept-2-enoic acid
InChIInChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+
InChIKeyCTZUXTNMDDRMNB-UFWORHAWSA-N
Deep SMILEScould not be computed
Murcko FrameworkC12=C(CCC3CCCCC13)C4CCCC4CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Anacardiaceae  Schinus  Schinus molle Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLanostane, Tirucallane and Euphane triterpenoids

Molecular Properties

Total atom number78
Heavy atom number34
Bond count37
Number of carbons30
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.32
Alogp6.15
Alogp237.87
Apol 85.3469
Bpol 50.9751
EccentricConnectivityIndexDescriptor 868
FmfDescriptor 0.5
Fsp3 0.7667
FragmentComplexityDescriptor 5439.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3354
Xlogp 6.473
ZagrebIndex 194
TopoPSA 71.44