Q104935419

[object Object]
Name(2s,3r,4s,5r,6s)-6-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2s,2's,3s,4s,4's,7's,8'r,9's,12's,13'r,14'r,16'r)-7',9',13'-trimethyl-5-methylidene-4-{[(2s,3r,4s,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-3,16'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate
WikidataQ104935419
Mol. formulaC46H70O19
CAS registry number-
Mol. weight927.0384

Representations

Temporary LOTUS idLTS0103046
Name(2s,3r,4s,5r,6s)-6-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2s,2's,3s,4s,4's,7's,8'r,9's,12's,13'r,14'r,16'r)-7',9',13'-trimethyl-5-methylidene-4-{[(2s,3r,4s,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-3,16'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate
Canonical SMILESC=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
2D SMILESC=C1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OCC(O)C(O)C7OC7OC(C)C(OC(C)=O)C(O)C7O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(C)C(O)C(O)C1O
IUPAC name(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2S,2'S,3S,4S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-4-{[(2S,3R,4S,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-3,16'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate
InChIInChI=1S/C46H70O19/c1-17-15-58-46(40(56)37(17)63-41-35(54)33(52)31(50)19(3)59-41)18(2)30-28(65-46)14-26-24-9-8-22-12-23(48)13-29(45(22,7)25(24)10-11-44(26,30)6)62-43-39(32(51)27(49)16-57-43)64-42-36(55)34(53)38(20(4)60-42)61-21(5)47/h8,18-20,23-43,48-56H,1,9-16H2,2-7H3/t18-,19+,20-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyBGDNIBDSZSTUIB-COAKQQMCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Chordata  Teiidae  Dracaena  Dracaena angustifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Dracaena  Dracaena cambodiana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number135
Heavy atom number65
Bond count73
Number of carbons46
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1
Alogp-0.83
Alogp20.7
Apol 142.8735
Bpol 94.7265
EccentricConnectivityIndexDescriptor 2905
FmfDescriptor 0.7077
Fsp3 0.8913
FragmentComplexityDescriptor 16289.19
PetitjeanNumber 0.4815
LipinskiRuleOf5Failures 3
WienerPathNumber20285
Xlogp 0.074
ZagrebIndex 380
TopoPSA 282.21