Q105274667

[object Object]
Name(1s,3r,6s,8r,12r,13r,15r,16r,18s)-15-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-14-one
WikidataQ105274667
Mol. formulaC35H54O11
CAS registry number-
Mol. weight650.798

Representations

Temporary LOTUS idLTS0114526
Name(1s,3r,6s,8r,12r,13r,15r,16r,18s)-15-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-14-one
Canonical SMILESC[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C
2D SMILESCC(CC(=O)C(O)C(C)(C)O)C1C(=O)C(O)C2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C
IUPAC name(1S,3R,6S,8R,12R,13R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-14-one
InChIInChI=1S/C35H54O11/c1-16(12-17(36)27(42)31(4,5)44)23-25(40)28(43)33(7)20-9-8-19-30(2,3)22(46-29-26(41)24(39)18(37)14-45-29)10-11-34(19)15-35(20,34)21(38)13-32(23,33)6/h9,16,18-19,21-24,26-29,37-39,41-44H,8,10-15H2,1-7H3/t16-,18-,19+,21+,22+,23+,24+,26-,27+,28+,29+,32-,33-,34-,35+/m1/s1
InChIKeyUKLWWAWPXSXYQS-ZHQISQGTSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCC3CCC24CC54CCCCC5C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoids-

Molecular Properties

Total atom number100
Heavy atom number46
Bond count51
Number of carbons35
Minimal number of rings6
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.2
Alogp-0.01
Alogp20
Apol 106.4288
Bpol 64.7812
EccentricConnectivityIndexDescriptor 1475
FmfDescriptor 0.5435
Fsp3 0.8857
FragmentComplexityDescriptor 8955.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber7487
Xlogp 0.52
ZagrebIndex 278
TopoPSA 194.21