Q105248713

[object Object]
Name(1s,2s,5s,6s,8r,11r,12r,14s)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,17-dione
WikidataQ105248713
Mol. formulaC20H28O7
CAS registry number-
Mol. weight380.4329

Representations

Temporary LOTUS idLTS0073390
Name(1s,2s,5s,6s,8r,11r,12r,14s)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,17-dione
Canonical SMILESC[C@]12CC[C@]3(O)C[C@@]1(CC[C@H]1[C@@]24C[C@@H](O)C[C@@]1(C)C(=O)O4)C(=O)[C@]3(O)CO
2D SMILESCC12CC(O)CC3(OC1=O)C2CCC12CC(O)(CCC13C)C(O)(CO)C2=O
IUPAC name(1S,2S,5S,6S,8R,11R,12R,14S)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,17-dione
InChIInChI=1S/C20H28O7/c1-15-7-11(22)8-20(27-14(15)24)12(15)3-4-17-9-18(25,6-5-16(17,20)2)19(26,10-21)13(17)23/h11-12,21-22,25-26H,3-10H2,1-2H3/t11-,12+,15+,16-,17-,18-,19+,20-/m0/s1
InChIKeyRZZKIPVVWOBCSF-JWRAIORBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC13C2CCC45CCC(CCC43)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chrysobalanaceae  Parinari  Parinari sprucei Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chrysobalanaceae  Parinari  Parinari campestris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsNorkaurane diterpenoids

Molecular Properties

Total atom number55
Heavy atom number27
Bond count31
Number of carbons20
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.84
Alogp-0.52
Alogp20.27
Apol 59.4842
Bpol 34.4418
EccentricConnectivityIndexDescriptor 424
FmfDescriptor 0.6667
Fsp3 0.9
FragmentComplexityDescriptor 2779.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1389
Xlogp 0.351
ZagrebIndex 176
TopoPSA 124.29