Q104375101

[object Object]
Name(1s,3r,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
WikidataQ104375101
Mol. formulaC30H50O
CAS registry number-
Mol. weight426.7185

Representations

Temporary LOTUS idLTS0132001
Name(1s,3r,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
Canonical SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
2D SMILESCC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
IUPAC name(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
InChIInChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-24H,8-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1
InChIKeyUOGOONXTFOHEBR-ZZOQNIIDSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bromeliaceae  Tillandsia  Tillandsia usneoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bromeliaceae  Tillandsia  Tillandsia recurvata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Costaceae  Costus  Costus tonkinensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Sapium  Sapium pachystachys Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Poaceae  Festuca  Festuca argentina Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number81
Heavy atom number31
Bond count35
Number of carbons30
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.02
Alogp7.76
Alogp260.28
Apol 86.9417
Bpol 55.6183
EccentricConnectivityIndexDescriptor 760
FmfDescriptor 0.5806
Fsp3 0.9667
FragmentComplexityDescriptor 6295.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2522
Xlogp 12.171
ZagrebIndex 190
TopoPSA 17.07