Q105272649

[object Object]
Name(2r,3r,4s,5r,6r)-2-(hydroxymethyl)-6-[(1's,2r,2's,4's,7's,8'r,9's,12's,13'r,14's,15's,16'r)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-dioloxy]oxane-3,4,5-triol
WikidataQ105272649
Mol. formulaC33H50O10
CAS registry number-
Mol. weight606.7454

Representations

Temporary LOTUS idLTS0041881
Name(2r,3r,4s,5r,6r)-2-(hydroxymethyl)-6-[(1's,2r,2's,4's,7's,8'r,9's,12's,13'r,14's,15's,16'r)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-dioloxy]oxane-3,4,5-triol
Canonical SMILESC=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
2D SMILESC=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
IUPAC name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'S,15'S,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-dioloxy]oxane-3,4,5-triol
InChIInChI=1S/C33H50O10/c1-15-7-10-33(40-14-15)16(2)24-22(43-33)12-20-18-6-5-17-11-21(35)25(36)29(32(17,4)19(18)8-9-31(20,24)3)42-30-28(39)27(38)26(37)23(13-34)41-30/h5,16,18-30,34-39H,1,6-14H2,2-4H3/t16-,18+,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKeyUGYIVDNSTBVZFU-ZXVGMJOFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Maianthemum  Maianthemum atropurpureum Wikidata logo
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Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number93
Heavy atom number43
Bond count49
Number of carbons33
Minimal number of rings7
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp0.96
Alogp20.92
Apol 99.4397
Bpol 62.3244
EccentricConnectivityIndexDescriptor 1302
FmfDescriptor 0.7442
Fsp3 0.8788
FragmentComplexityDescriptor 7995.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6027
Xlogp 1.952
ZagrebIndex 258
TopoPSA 158.3