Q105000951

[object Object]
Name(1s)-1-[(2s,4bs,8as)-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1h-phenanthren-2-yl]ethane-1,2-diol
WikidataQ105000951
Mol. formulaC20H34O2
CAS registry number-
Mol. weight306.4835

Representations

Temporary LOTUS idLTS0249843
Name(1s)-1-[(2s,4bs,8as)-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1h-phenanthren-2-yl]ethane-1,2-diol
Canonical SMILESCC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C[C@@](C)([C@H](O)CO)CC3
2D SMILESCC1(C)CCCC2(C)C3=C(CCC12)CC(C)(C(O)CO)CC3
IUPAC name(1S)-1-[(2S,4bS,8aS)-2,4b,8,8-tetramethyl-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol
InChIInChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h16-17,21-22H,5-13H2,1-4H3/t16-,17+,19-,20+/m0/s1
InChIKeyFTAUCLDTIVGRBJ-KVPLUYHFSA-N
Deep SMILEScould not be computed
Murcko FrameworkC12=C(CCCC1)C3CCCCC3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Tsuga  Tsuga dumosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon flavidus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Lavandula  Lavandula multifida Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPimarane and Isopimarane diterpenoids

Molecular Properties

Total atom number56
Heavy atom number22
Bond count24
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp4.29
Alogp218.42
Apol 59.475
Bpol 37.169
EccentricConnectivityIndexDescriptor 360
FmfDescriptor 0.6364
Fsp3 0.9
FragmentComplexityDescriptor 2902.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber949
Xlogp 5.201
ZagrebIndex 126
TopoPSA 40.46