Q105237420

[object Object]
Name(1s,2s,4s,5r,6s,9s,11r,14r,15s,18s,23r)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate
WikidataQ105237420
Mol. formulaC32H48O5
CAS registry number-
Mol. weight512.7217

Representations

Temporary LOTUS idLTS0185442
Name(1s,2s,4s,5r,6s,9s,11r,14r,15s,18s,23r)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate
Canonical SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H]2O[C@@H]2[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@H]52)CC[C@]43C)C1(C)C
2D SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C
IUPAC name(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate
InChIInChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24-,28-,29+,30-,31-,32+/m0/s1
InChIKeyRJEUVXAJCYTMIC-LRFNUQPTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC2C14C5OC5C6C7CCCCC7CCC6C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Betula  Betula ermanii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number85
Heavy atom number37
Bond count43
Number of carbons32
Minimal number of rings7
Maximal number of rings32

Molecular Descriptors

NP-likeness score 1.1
Alogp5.55
Alogp230.76
Apol 92.3361
Bpol 60.1379
EccentricConnectivityIndexDescriptor 891
FmfDescriptor 0.6757
Fsp3 0.9375
FragmentComplexityDescriptor 6949.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3557
Xlogp 7.819
ZagrebIndex 242
TopoPSA 65.13