Q105242290

[object Object]
Name(1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2-(acetyloxy)-2-methylpropanoate
WikidataQ105242290
Mol. formulaC30H42O12
CAS registry number-
Mol. weight594.6484

Representations

Temporary LOTUS idLTS0137463
Name(1r,2s,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-2-yl 2-(acetyloxy)-2-methylpropanoate
Canonical SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)(C)OC(C)=O)[C@]21CO1
2D SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4C=COC4O3)C1CC(O)C(OC(=O)C(C)(C)OC(C)=O)C21CO1
IUPAC name(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-(acetyloxy)-2-methylpropanoate
InChIInChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1
InChIKeyROLHZNATRGMXKR-LUYCMFIRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CC(OC12)C3CCCC4C3CCCC54OC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Volkameria  Volkameria inermis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Volkameria  Volkameria inermis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number84
Heavy atom number42
Bond count46
Number of carbons30
Minimal number of rings5
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.13
Alogp0.46
Alogp20.21
Apol 90.4293
Bpol 63.1587
EccentricConnectivityIndexDescriptor 1000
FmfDescriptor 0.4762
Fsp3 0.8
FragmentComplexityDescriptor 6022.12
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 3
WienerPathNumber5171
Xlogp 2.486
ZagrebIndex 240
TopoPSA 156.42