Q104935493

[object Object]
Name7,12,18-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone
WikidataQ104935493
Mol. formulaC29H36O12
CAS registry number-
Mol. weight576.5901

Representations

Temporary LOTUS idLTS0015591
Name7,12,18-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone
Canonical SMILESCC1C(=O)C2(C)CCC34CC56OC(=O)CC5(O)OC(C)(C)C6CC(O)C3C(=O)C3(OC5C(OC(=O)C5(C)O)C1C23)O4
2D SMILESCC1C(=O)C2(C)CCC34CC56OC(=O)CC5(O)OC(C)(C)C6CC(O)C3C(=O)C3(OC5C(OC(=O)C5(C)O)C1C23)O4
IUPAC name7,12,18-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone
InChIInChI=1S/C29H36O12/c1-11-15-17-21(25(5,35)22(34)37-17)39-29-18(15)24(4,19(11)32)6-7-26(41-29)10-27-13(8-12(30)16(26)20(29)33)23(2,3)40-28(27,36)9-14(31)38-27/h11-13,15-18,21,30,35-36H,6-10H2,1-5H3
InChIKeyBGFQQJLSKKBEFR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2OC34OC5(CCC6CCC(C12)C63)CC78OCCC8OCC7CCC5C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Schisandra  Schisandra arisanensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number77
Heavy atom number41
Bond count48
Number of carbons29
Minimal number of rings8
Maximal number of rings37

Molecular Descriptors

NP-likeness score 1.53
Alogp-0.93
Alogp20.86
Apol 84.6685
Bpol 52.7675
EccentricConnectivityIndexDescriptor 881
FmfDescriptor 0.7073
Fsp3 0.8621
FragmentComplexityDescriptor 5416.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4295
Xlogp -1.342
ZagrebIndex 272
TopoPSA 175.12