Q105200358

[object Object]
Name(1s,3s,5s,7s,8r,10r,14r,16s,19s,21r,22r,23s,26s,27r,30r)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.1¹,¹⁹.0³,⁵.0³,¹⁶.0⁷,¹⁴.0¹⁰,¹⁴.0²³,²⁷.0²²,³⁰]triacontane-2,12,20,25-tetrone
WikidataQ105200358
Mol. formulaC29H34O13
CAS registry number-
Mol. weight590.5736

Representations

Temporary LOTUS idLTS0014341
Name(1s,3s,5s,7s,8r,10r,14r,16s,19s,21r,22r,23s,26s,27r,30r)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.1¹,¹⁹.0³,⁵.0³,¹⁶.0⁷,¹⁴.0¹⁰,¹⁴.0²³,²⁷.0²²,³⁰]triacontane-2,12,20,25-tetrone
Canonical SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@@H]51)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2C[C@@H]1O[C@@]14C3=O
2D SMILESCC1C(=O)OC2C1OC13OC4(CCC5(C)C(=O)C(C)(O)C2(O)C51)CC12OC(=O)CC1OC(C)(CO)C2CC1OC14C3=O
IUPAC name(1S,3S,5S,7S,8R,10R,14R,16S,19S,21R,22R,23S,26S,27R,30R)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.1¹,¹⁹.0³,⁵.0³,¹⁶.0⁷,¹⁴.0¹⁰,¹⁴.0²³,²⁷.0²²,³⁰]triacontane-2,12,20,25-tetrone
InChIInChI=1S/C29H34O13/c1-11-16-17(37-18(11)32)27(36)19-22(2,20(33)24(27,4)35)5-6-25-9-26-12(23(3,10-30)38-13(26)8-15(31)40-26)7-14-28(25,39-14)21(34)29(19,41-16)42-25/h11-14,16-17,19,30,35-36H,5-10H2,1-4H3/t11-,12-,13+,14-,16+,17-,19+,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyOUQYRJUFEBJOFR-DLYPHWOPSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2OC34OC5(CCC6CCC(C12)C63)CC78OCCC8OCC7CC9OC95C4

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number76
Heavy atom number42
Bond count50
Number of carbons29
Minimal number of rings9
Maximal number of rings51

Molecular Descriptors

NP-likeness score 1.62
Alogp-1.91
Alogp23.64
Apol 84.137
Bpol 52.497
EccentricConnectivityIndexDescriptor 967
FmfDescriptor 0.7143
Fsp3 0.8621
FragmentComplexityDescriptor 5334.13
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber4541
Xlogp -2.306
ZagrebIndex 286
TopoPSA 187.65