Q105003364

[object Object]
Name(1s,7r,10s,12s,13r,15s,17r,18s,21r,29s)-12-hydroxy-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]nonacos-22-ene-5,14,19,24-tetrone
WikidataQ105003364
Mol. formulaC29H34O10
CAS registry number-
Mol. weight542.5754

Representations

Temporary LOTUS idLTS0220836
Name(1s,7r,10s,12s,13r,15s,17r,18s,21r,29s)-12-hydroxy-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]nonacos-22-ene-5,14,19,24-tetrone
Canonical SMILESCC1=C2[C@H]3C(C)(CC[C@]45CC67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@]3(O[C@@H]3[C@H](C)C(=O)O[C@H]23)O5)C1=O
2D SMILESCC1=C2C3OC(=O)C(C)C3OC34OC5(CCC(C)(C1=O)C23)CC12OC(=O)CC1OC(C)(C)C2CC(O)C5C4=O
IUPAC name(1S,7R,10S,12S,13R,15S,17R,18S,21R,29S)-12-hydroxy-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]nonacos-22-ene-5,14,19,24-tetrone
InChIInChI=1S/C29H34O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h12-15,18-21,30H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20+,21-,26?,27-,28?,29-/m0/s1
InChIKeyFWLVCPFAYYHJBG-CVUILCMASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2OC34OC5(CCC6CC=C(C12)C63)CC78OCCC8OCC7CCC5C4

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number73
Heavy atom number39
Bond count46
Number of carbons29
Minimal number of rings8
Maximal number of rings37

Molecular Descriptors

NP-likeness score 1.22
Alogp0.49
Alogp20.24
Apol 81.731
Bpol 50.581
EccentricConnectivityIndexDescriptor 839
FmfDescriptor 0.7436
Fsp3 0.7931
FragmentComplexityDescriptor 4918.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3803
Xlogp -0.761
ZagrebIndex 256
TopoPSA 134.66