Q104996014

[object Object]
Name(2s,3r,4r,5r,6s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-7-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ104996014
Mol. formulaC48H78O17
CAS registry number-
Mol. weight927.1246

Representations

Temporary LOTUS idLTS0234446
Name(2s,3r,4r,5r,6s)-2-{[(1s,2r,5r,7s,10r,11r,14r,15s,16s,18r,20s)-7-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
2D SMILESCC(C)=CC1CC(C)(OC2OC(C)C(O)C(O)C2O)C2C3CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1
IUPAC name(2S,3R,4R,5R,6S)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3/t22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
InChIKeyFJESIUXDUUJRCG-ROQPAVIUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC2C3CCC4C5CCCCC5CCC4C63COC12C6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rhamnaceae  Hovenia  Hovenia dulcis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsDammarane and Protostane triterpenoids

Molecular Properties

Total atom number143
Heavy atom number65
Bond count73
Number of carbons48
Minimal number of rings9
Maximal number of rings25

Molecular Descriptors

NP-likeness score 1.19
Alogp0.93
Alogp20.86
Apol 150.1239
Bpol 100.5981
EccentricConnectivityIndexDescriptor 2638
FmfDescriptor 0.6769
Fsp3 0.9583
FragmentComplexityDescriptor 18641.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber19160
Xlogp 4.756
ZagrebIndex 388
TopoPSA 255.91