Q105276270

[object Object]
Name(5r)-4-[(2r,4as,4br,6r,7r,10ar)-6-hydroxy-7-{[(2s,4s,5r,6r)-4-methoxy-5-{[(2s,4s,5r,6s)-4-methoxy-5-{[(2s,4s,5r,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-2-yl]-5-methyl-5h-furan-2-one
WikidataQ105276270
Mol. formulaC48H74O19
CAS registry number-
Mol. weight955.0916

Representations

Temporary LOTUS idLTS0274296
Name(5r)-4-[(2r,4as,4br,6r,7r,10ar)-6-hydroxy-7-{[(2s,4s,5r,6r)-4-methoxy-5-{[(2s,4s,5r,6s)-4-methoxy-5-{[(2s,4s,5r,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-2-yl]-5-methyl-5h-furan-2-one
Canonical SMILESCO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@@H]6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
2D SMILESCOC1CC(OC2CC3=CCC4C(=O)C(C)(C5=CC(=O)OC5C)CCC4C3(C)CC2O)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1
IUPAC name(5R)-4-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6S)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-1-oxo-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-2-yl]-5-methyl-2,5-dihydrofuran-2-one
InChIInChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27,29-34,36-44,46,49-50,52-54H,11-14,16-20H2,1-9H3/t21-,22-,23+,24-,26-,27+,29-,30-,31+,32+,33+,34-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+/m1/s1
InChIKeyUODGLRPIXDWIGM-AIQCNSNLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C4C(=CCC3C2)CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vincetoxicum  Vincetoxicum atratum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number141
Heavy atom number67
Bond count74
Number of carbons48
Minimal number of rings8
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.02
Alogp1.24
Alogp21.53
Apol 149.0607
Bpol 105.8053
EccentricConnectivityIndexDescriptor 3603
FmfDescriptor 0.7015
Fsp3 0.875
FragmentComplexityDescriptor 17482.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber26121
Xlogp 0.735
ZagrebIndex 374
TopoPSA 246.05