Q105293129

[object Object]
Name(1's,2s,2's,3s,4s,4's,5r,7's,8'r,9's,10'r,12's,13'r,14'r,16'r)-14'-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-4-{[(2s,3r,4r,5r,6r)-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'-ene-3,10',16'-triol
WikidataQ105293129
Mol. formulaC51H82O25
CAS registry number-
Mol. weight1095.1838

Representations

Temporary LOTUS idLTS0219194
Name(1's,2s,2's,3s,4s,4's,5r,7's,8'r,9's,10'r,12's,13'r,14'r,16'r)-14'-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-4-{[(2s,3r,4r,5r,6r)-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'-ene-3,10',16'-triol
Canonical SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@@H](C)[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)[C@H](O)C[C@@H]4[C@]32C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
2D SMILESCC1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C5CC(O)C4(C)C3C2C)C(O)C1OC1OC(C)C(O)C(O)C1O
IUPAC name(1'S,2S,2'S,3S,4S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,14'R,16'R)-14'-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-4-{[(2S,3R,4R,5R,6R)-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'-ene-3,10',16'-triol
InChIInChI=1S/C51H82O25/c1-16-15-67-51(44(66)41(16)73-45-38(63)35(60)31(56)18(3)68-45)17(2)30-25(76-51)11-23-22-8-7-20-9-21(54)10-29(49(20,5)24(22)12-28(55)50(23,30)6)72-48-43(37(62)34(59)27(14-53)71-48)75-47-40(65)42(32(57)19(4)69-47)74-46-39(64)36(61)33(58)26(13-52)70-46/h7,16-19,21-48,52-66H,8-15H2,1-6H3/t16-,17+,18-,19+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+/m1/s1
InChIKeyVTZSPYJYCKZCGK-OEILUOJZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Brodiaea  Brodiaea californica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSteroids|SteroidsSpirostane steroids|Furostane steroids

Molecular Properties

Total atom number158
Heavy atom number76
Bond count85
Number of carbons51
Minimal number of rings10
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1
Alogp-4.57
Alogp220.92
Apol 164.487
Bpol 108.803
EccentricConnectivityIndexDescriptor 3662
FmfDescriptor 0.6974
Fsp3 0.9608
FragmentComplexityDescriptor 22189.25
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 3
WienerPathNumber30451
Xlogp -3.658
ZagrebIndex 442
TopoPSA 395.75