Q104400855

[object Object]
Name(4r,4as,6as,6br,8ar,9s,12ar,12br,14br)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-{[(2z)-2-methylbut-2-enoyl]oxy}-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid
WikidataQ104400855
Mol. formulaC35H52O6
CAS registry number-
Mol. weight568.7851

Representations

Temporary LOTUS idLTS0013427
Name(4r,4as,6as,6br,8ar,9s,12ar,12br,14br)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-{[(2z)-2-methylbut-2-enoyl]oxy}-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid
Canonical SMILESC/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
2D SMILESCC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(CO)C5CCC4(C)C3(C)CCC12C(=O)O
IUPAC name(4R,4aS,6aS,6bR,8aR,9S,12aR,12bR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChIInChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9-/t23-,24-,25-,27-,31+,32-,33-,34-,35+/m1/s1
InChIKeyNZQARWYKOBSGNY-GGIHXLTRSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cordiaceae  Varronia  Varronia multispicata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Combretaceae  Combretum  Combretum sundaicum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Verbenaceae  Lantana  Lantana camara Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Verbenaceae  Lantana  Lantana camara Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Verbenaceae  Lantana  Lantana camara Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number93
Heavy atom number41
Bond count45
Number of carbons35
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.15
Alogp6.12
Alogp237.4
Apol 101.0852
Bpol 61.6368
EccentricConnectivityIndexDescriptor 1053
FmfDescriptor 0.5366
Fsp3 0.8
FragmentComplexityDescriptor 7769.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4950
Xlogp 8.027
ZagrebIndex 242
TopoPSA 100.9