Q105160992

[object Object]
Name(2s,3r,4r,5r,6s)-2-{[(2r,3s,4s,5r,6r)-4-hydroxy-2-(hydroxymethyl)-6-[(1s,2s,4s,5'r,6r,7s,8r,9s,12s,13r,16s)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105160992
Mol. formulaC45H73NO15
CAS registry number-
Mol. weight868.0606

Representations

Temporary LOTUS idLTS0011489
Name(2s,3r,4r,5r,6s)-2-{[(2r,3s,4s,5r,6r)-4-hydroxy-2-(hydroxymethyl)-6-[(1s,2s,4s,5'r,6r,7s,8r,9s,12s,13r,16s)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CN8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
IUPAC name(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1
InChIKeyMBWUSSKCCUMJHO-KVRJXLJUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CC3C4CC=C5CCCCC5C4CCC3C2CC16NCCCC6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum myriacanthum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum aculeatissimum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsSteroidal alkaloids|Steroidal alkaloids

Molecular Properties

Total atom number134
Heavy atom number61
Bond count69
Number of carbons45
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1
Alogp0.9
Alogp20.82
Apol 141.0059
Bpol 93.8761
EccentricConnectivityIndexDescriptor 2618
FmfDescriptor 0.7541
Fsp3 0.9556
FragmentComplexityDescriptor 16504.16
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 3
WienerPathNumber17223
Xlogp 2.64
ZagrebIndex 358
TopoPSA 238.48