Q104937738

[object Object]
Name(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate
WikidataQ104937738
Mol. formulaC28H38O12
CAS registry number-
Mol. weight566.5952

Representations

Temporary LOTUS idLTS0082146
Name(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate
Canonical SMILESCC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O
2D SMILESCC(=O)OC12CC=C(C)C(O)CC13CCC2C(C)(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC3=O
IUPAC name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate
InChIInChI=1S/C28H38O12/c1-14-7-11-28(39-16(3)30)19-8-10-27(28,12-17(14)31)25(36)40-26(19,4)9-5-6-15(2)23(35)38-24-22(34)21(33)20(32)18(13-29)37-24/h5-7,9,17-22,24,29,31-34H,8,10-13H2,1-4H3/b9-5+,15-6+/t17-,18-,19+,20-,21+,22-,24+,26-,27+,28+/m1/s1
InChIKeyBKRBXZYJRMXVNW-PZUIDARMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCC3(C1)CCC=CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Larix  Larix kaempferi Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pseudolarix  Pseudolarix amabilis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsColensane and Clerodane diterpenoids|Labdane diterpenoids

Molecular Properties

Total atom number78
Heavy atom number40
Bond count43
Number of carbons28
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.55
Alogp0.39
Alogp20.15
Apol 84.2421
Bpol 52.0799
EccentricConnectivityIndexDescriptor 1164
FmfDescriptor 0.625
Fsp3 0.6786
FragmentComplexityDescriptor 5001.12
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber5571
Xlogp -0.193
ZagrebIndex 220
TopoPSA 189.28