Q105372192

[object Object]
Name(1r,4s,5s,8s,9r,10s,13s,14r,16r,17s,22r)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosan-23-one
WikidataQ105372192
Mol. formulaC30H48O3
CAS registry number-
Mol. weight456.7014

Representations

Temporary LOTUS idLTS0257226
Name(1r,4s,5s,8s,9r,10s,13s,14r,16r,17s,22r)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosan-23-one
Canonical SMILESC[C@H]1[C@@H](O)CC[C@H]2[C@]3(C)CC[C@]45C(=O)O[C@H](C[C@]4(C)[C@H]3CC[C@@]21C)[C@@]1(C)CCC(C)(C)C[C@H]15
2D SMILESCC1C(O)CCC2C1(C)CCC1C2(C)CCC23C(=O)OC(CC12C)C1(C)CCC(C)(C)CC13
IUPAC name(1R,4S,5S,8S,9R,10S,13S,14R,16R,17S,22R)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosan-23-one
InChIInChI=1S/C30H48O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18-23,31H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1
InChIKeyZDHGOUIDUSZOET-KGAKYABASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCC4C5CCCCC5CCC4C3CC1C6CCCCC62

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus repandus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsPachysanane triterpenoids

Molecular Properties

Total atom number81
Heavy atom number33
Bond count38
Number of carbons30
Minimal number of rings6
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.05
Alogp6.11
Alogp237.35
Apol 87.2121
Bpol 55.3479
EccentricConnectivityIndexDescriptor 684
FmfDescriptor 0.7273
Fsp3 0.9667
FragmentComplexityDescriptor 6340.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2550
Xlogp 9.267
ZagrebIndex 212
TopoPSA 46.53