Q105136577

[object Object]
Name(1s,4ar,5s,8ar)-5-(3-carboxy-3-methylprop-2-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid
WikidataQ105136577
Mol. formulaC19H28O4
CAS registry number-
Mol. weight320.4239

Representations

Temporary LOTUS idLTS0048384
Name(1s,4ar,5s,8ar)-5-(3-carboxy-3-methylprop-2-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid
Canonical SMILESC=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC=C(C)C(=O)O
2D SMILESC=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC=C(C)C(=O)O
IUPAC name(1S,4aR,5S,8aR)-5-(3-carboxy-3-methylprop-2-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
InChIInChI=1S/C19H28O4/c1-12-7-9-15-18(3,10-5-11-19(15,4)17(22)23)14(12)8-6-13(2)16(20)21/h6,14-15H,1,5,7-11H2,2-4H3,(H,20,21)(H,22,23)/t14-,15+,18+,19-/m0/s1
InChIKeyJXHQWTYFUSHCGX-SFUIVIKGSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus luchuensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsLabdane diterpenoids|Norlabdane diterpenoids

Molecular Properties

Total atom number51
Heavy atom number23
Bond count24
Number of carbons19
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.71
Alogp4.36
Alogp219.01
Apol 55.3182
Bpol 32.5258
EccentricConnectivityIndexDescriptor 364
FmfDescriptor 0.4348
Fsp3 0.6842
FragmentComplexityDescriptor 2198.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1106
Xlogp 4.452
ZagrebIndex 122
TopoPSA 74.6