Q105228665

[object Object]
NameEthyl 2-[(1s,3s,4r,7r,8s,9s,11s,14s,17r,22s,23r,26s)-4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate
WikidataQ105228665
Mol. formulaC31H40O11
CAS registry number-
Mol. weight588.6439

Representations

Temporary LOTUS idLTS0081244
NameEthyl 2-[(1s,3s,4r,7r,8s,9s,11s,14s,17r,22s,23r,26s)-4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate
Canonical SMILESCCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@H]5[C@@H]4[C@](O[C@H]4[C@@H]5OC(=O)[C@]4(C)O)(O1)C(=O)[C@@H]3[C@@H](O)C2
2D SMILESCCOC(=O)CC1OC(C)(C)C2=C1CC13CCC4(C)C(=O)C(C)C5C6OC(=O)C(C)(O)C6OC(O1)(C(=O)C3C(O)C2)C54
IUPAC nameethyl 2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate
InChIInChI=1S/C31H40O11/c1-7-38-18(33)11-17-14-12-30-9-8-28(5)22-19(13(2)23(28)34)21-25(29(6,37)26(36)39-21)41-31(22,42-30)24(35)20(30)16(32)10-15(14)27(3,4)40-17/h13,16-17,19-22,25,32,37H,7-12H2,1-6H3/t13-,16-,17+,19+,20-,21+,22-,25-,28-,29+,30-,31-/m0/s1
InChIKeyQVHLTAAZKZKNQZ-UMSUJWLJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=C(C1)CC34OC5(OC6CCOC6C7CCC(CC3)C75)CC4CC2

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number42
Bond count48
Number of carbons31
Minimal number of rings7
Maximal number of rings32

Molecular Descriptors

NP-likeness score 1.37
Alogp0.66
Alogp20.44
Apol 90.0537
Bpol 57.1403
EccentricConnectivityIndexDescriptor 1073
FmfDescriptor 0.619
Fsp3 0.8065
FragmentComplexityDescriptor 6022.11
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber4952
Xlogp -1.323
ZagrebIndex 262
TopoPSA 154.89