Q105236033

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(1s,2s,4s,5r,6s,9s,11r,14r,15s,18s,23r)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl]oxy}-3-hydroxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
WikidataQ105236033
Mol. formulaC48H74O20
CAS registry number-
Mol. weight971.091

Representations

Temporary LOTUS idLTS0146126
Name(2s,3s,4s,5r,6r)-6-{[(1s,2s,4s,5r,6s,9s,11r,14r,15s,18s,23r)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl]oxy}-3-hydroxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Canonical SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
2D SMILESCC1(C)CCC23CCC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5C5OC5C4(OC2=O)C3C1
IUPAC name(2S,3S,4S,5R,6R)-6-{[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChIInChI=1S/C48H74O20/c1-42(2)12-14-47-15-13-46(7)45(6)11-8-21-43(3,4)23(9-10-44(21,5)35(45)34-36(64-34)48(46,22(47)16-42)68-41(47)60)63-40-33(67-39-29(56)27(54)25(52)20(18-50)62-39)31(30(57)32(66-40)37(58)59)65-38-28(55)26(53)24(51)19(17-49)61-38/h19-36,38-40,49-57H,8-18H2,1-7H3,(H,58,59)/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35-,36+,38+,39+,40-,44+,45-,46+,47+,48-/m1/s1
InChIKeyRGSOSFOWYJTERX-SKJSDXDOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC2C14C5OC5C6C7CCCCC7CCC6C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaranthaceae  Gomphrena  Gomphrena macrocephala Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number142
Heavy atom number68
Bond count77
Number of carbons48
Minimal number of rings10
Maximal number of rings35

Molecular Descriptors

NP-likeness score 1.11
Alogp0.14
Alogp20.02
Apol 149.8627
Bpol 98.1413
EccentricConnectivityIndexDescriptor 2531
FmfDescriptor 0.6765
Fsp3 0.9583
FragmentComplexityDescriptor 18245.2
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber20283
Xlogp 3.054
ZagrebIndex 414
TopoPSA 313.58