Q105110915

[object Object]
Name18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-yl acetate
WikidataQ105110915
Mol. formulaC35H56O12
CAS registry number-
Mol. weight668.8133

Representations

Temporary LOTUS idLTS0226554
Name18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-yl acetate
Canonical SMILESCC(=O)OC1CC2(O)C(O)CC3C4CC5OC6(CCC(C)CO6)C(C)C5C4(C)CCC3C2(C)CC1OC1OC(CO)C(O)C(O)C1O
2D SMILESCC(=O)OC1CC2(O)C(O)CC3C4CC5OC6(CCC(C)CO6)C(C)C5C4(C)CCC3C2(C)CC1OC1OC(CO)C(O)C(O)C1O
IUPAC name18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-yl acetate
InChIInChI=1S/C35H56O12/c1-16-6-9-35(43-15-16)17(2)27-22(47-35)11-21-19-10-26(38)34(42)13-24(44-18(3)37)23(12-33(34,5)20(19)7-8-32(21,27)4)45-31-30(41)29(40)28(39)25(14-36)46-31/h16-17,19-31,36,38-42H,6-15H2,1-5H3
InChIKeyICEAAFSBLFFHMH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium karataviense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium giganteum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium giganteum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSteroids|SteroidsSpirostane steroids|Furostane steroids

Molecular Properties

Total atom number103
Heavy atom number47
Bond count53
Number of carbons35
Minimal number of rings7
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.19
Alogp0.38
Alogp20.14
Apol 108.5644
Bpol 71.7576
EccentricConnectivityIndexDescriptor 1493
FmfDescriptor 0.6809
Fsp3 0.9714
FragmentComplexityDescriptor 9719.12
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 3
WienerPathNumber7713
Xlogp 3.131
ZagrebIndex 280
TopoPSA 184.6