Q105309288

[object Object]
Name(3e,6r)-6-[(1s,3r,6s,8r,11s,12s,15r,16r)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]hept-3-en-2-one
WikidataQ105309288
Mol. formulaC29H46O2
CAS registry number-
Mol. weight426.6754

Representations

Temporary LOTUS idLTS0235266
Name(3e,6r)-6-[(1s,3r,6s,8r,11s,12s,15r,16r)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]hept-3-en-2-one
Canonical SMILESCC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
2D SMILESCC(=O)C=CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
IUPAC name(3E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]hept-3-en-2-one
InChIInChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
InChIKeyWNTCMDLOMSFFPE-GXBJFGSMSA-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  Dipterocarpaceae  Vatica  Vatica cinerea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number77
Heavy atom number31
Bond count35
Number of carbons29
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.02
Alogp5.76
Alogp233.12
Apol 83.3165
Bpol 51.2455
EccentricConnectivityIndexDescriptor 760
FmfDescriptor 0.5806
Fsp3 0.8966
FragmentComplexityDescriptor 5631.02
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2522
Xlogp 9.978
ZagrebIndex 190
TopoPSA 37.3