Q104972371

[object Object]
Name(1r,2s,5s,8r,9r,17r)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10-en-3-one
WikidataQ104972371
Mol. formulaC20H26O3
CAS registry number-
Mol. weight314.4194

Representations

Temporary LOTUS idLTS0077059
Name(1r,2s,5s,8r,9r,17r)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10-en-3-one
Canonical SMILESC=C1C(=O)[C@@]23[C@H]4CC5C(=CCC5(C)C)[C@](C)(O4)[C@@H]2CC[C@@H]1[C@H]3O
2D SMILESC=C1C(=O)C23C4CC5C(=CCC5(C)C)C(C)(O4)C2CCC1C3O
IUPAC name(1R,2S,5S,8R,9R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10-en-3-one
InChIInChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13?,14-,15+,17+,19-,20-/m0/s1
InChIKeyCYJRXJPSWBHVJE-FIKLVZOVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2C3=CCCC3CC1C45CCC(CCC24)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton kongensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number49
Heavy atom number23
Bond count27
Number of carbons20
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.07
Alogp2.26
Alogp25.09
Apol 54.9426
Bpol 31.2974
EccentricConnectivityIndexDescriptor 329
FmfDescriptor 0.7391
Fsp3 0.75
FragmentComplexityDescriptor 2303.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber913
Xlogp 1.68
ZagrebIndex 150
TopoPSA 46.53