Q105284148

[object Object]
Name(2e,4e)-5-[(1r,7s,8s,9s)-7-(acetyloxy)-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
WikidataQ105284148
Mol. formulaC23H28O8
CAS registry number-
Mol. weight432.4645

Representations

Temporary LOTUS idLTS0036193
Name(2e,4e)-5-[(1r,7s,8s,9s)-7-(acetyloxy)-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
Canonical SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
2D SMILESCOC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)O)OC2=O)C3(OC(C)=O)CC1
IUPAC name(2E,4E)-5-[(1R,7S,8S,9S)-7-(acetyloxy)-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
InChIInChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21-,22+,23-/m0/s1
InChIKeyVDGOFNMYZYBUDT-LXMPTPGOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCC3(C1)CC=CCCC23

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|Diterpenoids|Colensane and Clerodane diterpenoids

Molecular Properties

Total atom number59
Heavy atom number31
Bond count33
Number of carbons23
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.5
Alogp2.77
Alogp27.66
Apol 65.5662
Bpol 40.1898
EccentricConnectivityIndexDescriptor 661
FmfDescriptor 0.4194
Fsp3 0.5652
FragmentComplexityDescriptor 2791.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2487
Xlogp 1.587
ZagrebIndex 168
TopoPSA 116.2