Q105152680

[object Object]
Name(1r,2s,4r,4'r,6s,8r,9r,10r,12s,15r,20s,21r,23s)-21-hydroxy-2,4',8,10,19,19-hexamethyl-5,13,14,18-tetraoxaspiro[hexacyclo[18.3.2.0²,¹⁰.0⁴,⁹.0¹²,²³.0¹⁵,²¹]pentacosane-6,2'-oxolane]-5',17-dione
WikidataQ105152680
Mol. formulaC30H44O8
CAS registry number-
Mol. weight532.6667

Representations

Temporary LOTUS idLTS0172363
Name(1r,2s,4r,4'r,6s,8r,9r,10r,12s,15r,20s,21r,23s)-21-hydroxy-2,4',8,10,19,19-hexamethyl-5,13,14,18-tetraoxaspiro[hexacyclo[18.3.2.0²,¹⁰.0⁴,⁹.0¹²,²³.0¹⁵,²¹]pentacosane-6,2'-oxolane]-5',17-dione
Canonical SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H]6C(C)(C)OC(=O)C[C@H]7OO[C@@H](C[C@]34C)[C@H]5C[C@@]67O)O2)OC1=O
2D SMILESCC1CC2(CC(C)C3C(CC4(C)C5CCC6C(C)(C)OC(=O)CC7OOC(CC34C)C5CC76O)O2)OC1=O
IUPAC name(1R,2S,4R,4'R,6S,8R,9R,10R,12S,15R,20S,21R,23S)-21-hydroxy-2,4',8,10,19,19-hexamethyl-5,13,14,18-tetraoxaspiro[hexacyclo[18.3.2.0²,¹⁰.0⁴,⁹.0¹²,²³.0¹⁵,²¹]pentacosane-6,2'-oxolane]-5',17-dione
InChIInChI=1S/C30H44O8/c1-15-10-29(11-16(2)25(32)36-29)34-20-14-27(5)18-7-8-21-26(3,4)35-23(31)9-22-30(21,33)12-17(18)19(37-38-22)13-28(27,6)24(15)20/h15-22,24,33H,7-14H2,1-6H3/t15-,16-,17+,18-,19+,20-,21-,22-,24+,27+,28-,29+,30-/m1/s1
InChIKeyLJNJWDPGWKJSEY-AZSUSNGZSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1OC2CC3C4CCC5(OCCC5)OC4CC3C6CCC7COCCC1C7CC26

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
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number38
Bond count44
Number of carbons30
Minimal number of rings7
Maximal number of rings29

Molecular Descriptors

NP-likeness score 1.23
Alogp3.93
Alogp215.46
Apol 88.5549
Bpol 57.6811
EccentricConnectivityIndexDescriptor 958
FmfDescriptor 0.7632
Fsp3 0.9333
FragmentComplexityDescriptor 6338.08
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber3901
Xlogp 5.166
ZagrebIndex 240
TopoPSA 100.52