Q105176242

[object Object]
Name(1r,2r,4s,5r,8r,9s,10r,11s,12r,13s)-4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
WikidataQ105176242
Mol. formulaC19H24O7
CAS registry number-
Mol. weight364.3904

Representations

Temporary LOTUS idLTS0011886
Name(1r,2r,4s,5r,8r,9s,10r,11s,12r,13s)-4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Canonical SMILESC=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
2D SMILESC=C1CC23CC1C(O)CC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O
IUPAC name(1R,2R,4S,5R,8R,9S,10R,11S,12R,13S)-4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
InChIInChI=1S/C19H24O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1
InChIKeyNAGWIYJMYLCZLH-QOPQSTFASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC13C2CC45CCC(CCC43)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cucurbitaceae  Cucurbita  Cucurbita maxima Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsGibberellins

Molecular Properties

Total atom number50
Heavy atom number26
Bond count30
Number of carbons19
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.37
Alogp-0.59
Alogp20.34
Apol 55.057
Bpol 30.069
EccentricConnectivityIndexDescriptor 374
FmfDescriptor 0.6538
Fsp3 0.7895
FragmentComplexityDescriptor 2266.07
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber1240
Xlogp -0.566
ZagrebIndex 166
TopoPSA 124.29