Q105127567

[object Object]
Name(2z,6r)-6-[(3r,3ar,6s,7s,9ar,9bs)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h,9h,9ah-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
WikidataQ105127567
Mol. formulaC30H46O4
CAS registry number-
Mol. weight470.685

Representations

Temporary LOTUS idLTS0057109
Name(2z,6r)-6-[(3r,3ar,6s,7s,9ar,9bs)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h,9h,9ah-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Canonical SMILESC=C(C)[C@@H]1CC[C@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
2D SMILESC=C(C)C1CCC2C(=CCC3(C)C(C(C)CCC=C(C)C(=O)O)CCC23C)C1(C)CCC(=O)O
IUPAC name(2Z,6R)-6-[(3R,3aR,6S,7S,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
InChIInChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25+,28+,29-,30+/m1/s1
InChIKeyJGNPDWQZTUZFHK-FSPZHSNCSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCCC3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Celastrus  Celastrus flagellaris Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCucurbitane triterpenoids

Molecular Properties

Total atom number80
Heavy atom number34
Bond count36
Number of carbons30
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.48
Alogp7.27
Alogp252.82
Apol 86.6805
Bpol 52.2035
EccentricConnectivityIndexDescriptor 847
FmfDescriptor 0.3824
Fsp3 0.7333
FragmentComplexityDescriptor 5602.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3444
Xlogp 9.62
ZagrebIndex 184
TopoPSA 74.6