Q105143622

[object Object]
Name6,10-bis(acetyloxy)-3-ethenyl-5-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-1-yl acetate
WikidataQ105143622
Mol. formulaC26H40O9
CAS registry number-
Mol. weight496.5914

Representations

Temporary LOTUS idLTS0264143
Name6,10-bis(acetyloxy)-3-ethenyl-5-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-1-yl acetate
Canonical SMILESC=CC1(C)CC(OC(C)=O)C2C(C)(O1)C(O)C(OC(C)=O)C1C(C)(CO)CCC(OC(C)=O)C12C
2D SMILESC=CC1(C)CC(OC(C)=O)C2C(C)(O1)C(O)C(OC(C)=O)C1C(C)(CO)CCC(OC(C)=O)C12C
IUPAC name6,10-bis(acetyloxy)-3-ethenyl-5-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-1-yl acetate
InChIInChI=1S/C26H40O9/c1-9-24(6)12-17(32-14(2)28)20-25(7)18(33-15(3)29)10-11-23(5,13-27)21(25)19(34-16(4)30)22(31)26(20,8)35-24/h9,17-22,27,31H,1,10-13H2,2-8H3
InChIKeyKNWFGKVPKAOCLQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC2C1CCC3CCCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lejeuneaceae  Ptychanthus  Ptychanthus striatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lejeuneaceae  Ptychanthus  Ptychanthus striatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lejeuneaceae  Ptychanthus  Ptychanthus striatus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsLabdane diterpenoids|Cassane diterpenoids

Molecular Properties

Total atom number75
Heavy atom number35
Bond count37
Number of carbons26
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.11
Alogp0.76
Alogp20.58
Apol 79.6497
Bpol 54.2663
EccentricConnectivityIndexDescriptor 584
FmfDescriptor 0.4
Fsp3 0.8077
FragmentComplexityDescriptor 4739.09
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber2912
Xlogp 2.287
ZagrebIndex 194
TopoPSA 128.59