Q104992160

[object Object]
Name(1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14br)-1,2,6b,9,9,12a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid
WikidataQ104992160
Mol. formulaC42H66O14
CAS registry number-
Mol. weight794.9667

Representations

Temporary LOTUS idLTS0104770
Name(1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14br)-1,2,6b,9,9,12a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid
Canonical SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESCC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C
IUPAC name(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bR)-1,2,6b,9,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
InChIInChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)56-35-33(48)31(46)29(44)23(55-35)18-53-34-32(47)30(45)28(43)21(3)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,35+,39+,40-,41+,42-/m1/s1
InChIKeyFACIOJUVGNTFAR-YMALPAFISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Guettarda  Guettarda platypoda Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number122
Heavy atom number56
Bond count62
Number of carbons42
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.34
Alogp2.98
Alogp28.88
Apol 129.1563
Bpol 81.7317
EccentricConnectivityIndexDescriptor 2102
FmfDescriptor 0.6607
Fsp3 0.9048
FragmentComplexityDescriptor 13304.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber13200
Xlogp 5.335
ZagrebIndex 328
TopoPSA 232.9