Q105011945

[object Object]
Name(1r,2s,3r,6s,7s,10s,11r,14s,15s,17s,20s,21s,24s)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.0²,¹¹.0²,¹⁴.0⁶,¹⁰.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-12,16(25)-diene-8,19-dione
WikidataQ105011945
Mol. formulaC30H40O6
CAS registry number-
Mol. weight496.6361

Representations

Temporary LOTUS idLTS0139785
Name(1r,2s,3r,6s,7s,10s,11r,14s,15s,17s,20s,21s,24s)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.0²,¹¹.0²,¹⁴.0⁶,¹⁰.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-12,16(25)-diene-8,19-dione
Canonical SMILESCC1=C[C@H]2[C@]3(C)C[C@@H](C4=C3[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]4(C)O)[C@@]23[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]3(C)O
2D SMILESCC1=CC2C3(C)CC(C4=C3C3OC(=O)C(C)C3CCC4(C)O)C23C1C1OC(=O)C(C)C1CCC3(C)O
IUPAC name(1R,2S,3R,6S,7S,10S,11R,14S,15S,17S,20S,21S,24S)-3,24-dihydroxy-3,7,12,15,20,24-hexamethyl-9,18-dioxaheptacyclo[13.10.1.0²,¹¹.0²,¹⁴.0⁶,¹⁰.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-12,16(25)-diene-8,19-dione
InChIInChI=1S/C30H40O6/c1-13-11-19-27(4)12-18(21-22(27)24-16(7-9-28(21,5)33)14(2)26(32)36-24)30(19)20(13)23-17(8-10-29(30,6)34)15(3)25(31)35-23/h11,14-20,23-24,33-34H,7-10,12H2,1-6H3/t14-,15-,16-,17-,18-,19-,20-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyGMKDAIKQCOMFGO-QXGGQBKLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC3=C(C12)C4CC3C56CCCC7CCOC7C6C=CC45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia absinthium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number76
Heavy atom number36
Bond count42
Number of carbons30
Minimal number of rings7
Maximal number of rings25

Molecular Descriptors

NP-likeness score 1.37
Alogp3.13
Alogp29.81
Apol 84.2837
Bpol 49.4763
EccentricConnectivityIndexDescriptor 740
FmfDescriptor 0.7222
Fsp3 0.8
FragmentComplexityDescriptor 5464.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3066
Xlogp 2.149
ZagrebIndex 232
TopoPSA 93.06