Q105348050

[object Object]
Name14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,16'-dihydroxy-5,7',9',13'-tetramethyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-3'-one
WikidataQ105348050
Mol. formulaC44H68O19
CAS registry number-
Mol. weight901.001

Representations

Temporary LOTUS idLTS0033502
Name14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,16'-dihydroxy-5,7',9',13'-tetramethyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-3'-one
Canonical SMILESCC1COC2(OC3C(=O)C4C5CC=C6CC(O)CC(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(C)C(O)C(O)C1O
2D SMILESCC1COC2(OC3C(=O)C4C5CC=C6CC(O)CC(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(C)C(O)C(O)C1O
IUPAC name14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,16'-dihydroxy-5,7',9',13'-tetramethyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-3'-one
InChIInChI=1S/C44H68O19/c1-15-13-57-44(38(55)35(15)61-39-33(53)31(51)27(47)17(3)58-39)16(2)25-36(63-44)30(50)26-21-8-7-19-11-20(45)12-24(43(19,6)22(21)9-10-42(25,26)5)60-41-37(29(49)23(46)14-56-41)62-40-34(54)32(52)28(48)18(4)59-40/h7,15-18,20-29,31-41,45-49,51-55H,8-14H2,1-6H3
InChIKeyYGEUDYSKVZIHQB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hyacinthaceae  Ornithogalum  Ornithogalum thyrsoides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number131
Heavy atom number63
Bond count71
Number of carbons44
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.02
Alogp-2.01
Alogp24.04
Apol 138.0199
Bpol 90.6241
EccentricConnectivityIndexDescriptor 2638
FmfDescriptor 0.7302
Fsp3 0.9318
FragmentComplexityDescriptor 15415.19
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 3
WienerPathNumber18072
Xlogp -1.174
ZagrebIndex 372
TopoPSA 293.21