Q105314803

[object Object]
Name2-[3,9-bis(acetyloxy)-1a-[(acetyloxy)methyl]-5,7b-dimethyl-1h,1bh,2h,3h,3ah,4h,6h,8h,9h,9ah-cyclopropa[a]phenanthren-5-yl]-2-bromoethyl acetate
WikidataQ105314803
Mol. formulaC28H39BrO8
CAS registry number-
Mol. weight583.5091

Representations

Temporary LOTUS idLTS0092996
Name2-[3,9-bis(acetyloxy)-1a-[(acetyloxy)methyl]-5,7b-dimethyl-1h,1bh,2h,3h,3ah,4h,6h,8h,9h,9ah-cyclopropa[a]phenanthren-5-yl]-2-bromoethyl acetate
Canonical SMILESCC(=O)OCC(Br)C1(C)CC=C2C(C1)C(OC(C)=O)CC1C2(C)CC(OC(C)=O)C2CC21COC(C)=O
2D SMILESCC(=O)OCC(Br)C1(C)CC=C2C(C1)C(OC(C)=O)CC1C2(C)CC(OC(C)=O)C2CC21COC(C)=O
IUPAC name2-[3,9-bis(acetyloxy)-1a-[(acetyloxy)methyl]-5,7b-dimethyl-1H,1aH,1bH,2H,3H,3aH,4H,5H,6H,7bH,8H,9H,9aH-cyclopropa[a]phenanthren-5-yl]-2-bromoethyl acetate
InChIInChI=1S/C28H39BrO8/c1-15(30)34-13-25(29)26(5)8-7-20-19(10-26)22(36-17(3)32)9-24-27(20,6)12-23(37-18(4)33)21-11-28(21,24)14-35-16(2)31/h7,19,21-25H,8-14H2,1-6H3
InChIKeyWXOXKGLRHFVTBW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C(CCC1)CCC3C2CCC4CC43

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia saitoi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia obtusa Wikidata logo
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia dendroidea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia filiformis Wikidata logo
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia dendroidea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia dendroidea Wikidata logo
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia obtusa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsParguerane diterpenoids

Molecular Properties

Total atom number76
Heavy atom number37
Bond count40
Number of carbons28
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp2.96
Alogp28.74
Apol 84.7509
Bpol 55.4211
EccentricConnectivityIndexDescriptor 876
FmfDescriptor 0.4054
Fsp3 0.7857
FragmentComplexityDescriptor 4909.09
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber3997
Xlogp 4.232
ZagrebIndex 206
TopoPSA 105.2