Q105140729

[object Object]
Name(2z,6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
WikidataQ105140729
Mol. formulaC30H48O3
CAS registry number-
Mol. weight456.7014

Representations

Temporary LOTUS idLTS0224956
Name(2z,6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
Canonical SMILESC/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O
2D SMILESCC(=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(=O)O
IUPAC name(2Z,6R)-6-[(1R,3aR,5aR,7R,9aS,11aR)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
InChIInChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,25-,28-,29-,30+/m1/s1
InChIKeyKGELVXQPIUKGCO-KTPSIFDASA-N
Deep SMILEScould not be computed
Murcko FrameworkC12=C(CCC3CCCCC13)C4CCCC4CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Kadsura  Kadsura angustifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Schisandra  Schisandra sphenanthera Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Schisandra  Schisandra glaucescens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLanostane, Tirucallane and Euphane triterpenoids

Molecular Properties

Total atom number81
Heavy atom number33
Bond count36
Number of carbons30
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.31
Alogp7.24
Alogp252.39
Apol 87.2121
Bpol 53.4319
EccentricConnectivityIndexDescriptor 845
FmfDescriptor 0.5152
Fsp3 0.8333
FragmentComplexityDescriptor 6000.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3132
Xlogp 8.755
ZagrebIndex 190
TopoPSA 57.53