Q105385062

[object Object]
Name(2s,3r,4s,5s,6r)-2-{[(2r,3r,4s,5r,6r)-3-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-{[(1s,2s,4s,6r,7s,8r,9s,12s,13r,16s)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105385062
Mol. formulaC69H114O37
CAS registry number-
Mol. weight1535.624

Representations

Temporary LOTUS idLTS0128685
Name(2s,3r,4s,5s,6r)-2-{[(2r,3r,4s,5r,6r)-3-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6s)-5-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-{[(1s,2s,4s,6r,7s,8r,9s,12s,13r,16s)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCC(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(COC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
IUPAC name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C69H114O37/c1-23(21-92-61-50(85)44(79)39(74)33(17-70)97-61)9-14-69(91)24(2)38-32(106-69)16-31-29-8-7-27-15-28(10-12-67(27,5)30(29)11-13-68(31,38)6)96-66-59(58(43(78)36(20-73)100-66)104-64-52(87)46(81)41(76)35(19-72)99-64)105-65-53(88)47(82)42(77)37(101-65)22-93-60-54(89)48(83)56(25(3)94-60)102-62-55(90)49(84)57(26(4)95-62)103-63-51(86)45(80)40(75)34(18-71)98-63/h7,23-26,28-66,70-91H,8-22H2,1-6H3/t23?,24-,25-,26-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69+/m0/s1
InChIKeyZWNYQZLYFIWZCE-OIEAYAMYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2C1CC3C4CC=C5CCCCC5C4CCC23

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsFurostane steroids

Molecular Properties

Total atom number220
Heavy atom number106
Bond count117
Number of carbons69
Minimal number of rings12
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1
Alogp-6.58
Alogp243.35
Apol 227.1284
Bpol 153.3656
EccentricConnectivityIndexDescriptor 7534
FmfDescriptor 0.6981
Fsp3 0.971
FragmentComplexityDescriptor 42231.37
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber86872
Xlogp -3.472
ZagrebIndex 596
TopoPSA 583.51