Q105253998

[object Object]
Name(1r,2r,5s,7s,8r,9s,10r,11s,12s)-5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
WikidataQ105253998
Mol. formulaC19H24O7
CAS registry number-
Mol. weight364.3904

Representations

Temporary LOTUS idLTS0260465
Name(1r,2r,5s,7s,8r,9s,10r,11s,12s)-5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Canonical SMILESC=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
2D SMILESC=C1C(O)C23CC1(O)CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O
IUPAC name(1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-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/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,16-,17+,18-,19-/m1/s1
InChIKeySISDKGXXRJQNSE-VKRREQRESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC13C2CC45CCC(CCC43)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus 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 1.62
Alogp-0.37
Alogp20.14
Apol 55.057
Bpol 30.069
EccentricConnectivityIndexDescriptor 364
FmfDescriptor 0.6538
Fsp3 0.7895
FragmentComplexityDescriptor 2266.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1225
Xlogp -1.068
ZagrebIndex 168
TopoPSA 124.29