Q104990431

[object Object]
Name(2s,3r,6r)-2-[(1s,3r,7s,8s,11s,12s,14s,15r,16r)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate
WikidataQ104990431
Mol. formulaC34H50O7
CAS registry number-
Mol. weight570.7579

Representations

Temporary LOTUS idLTS0090888
Name(2s,3r,6r)-2-[(1s,3r,7s,8s,11s,12s,14s,15r,16r)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate
Canonical SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
2D SMILESC=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)C(C)CO
IUPAC name(2S,3R,6R)-2-[(1S,3R,7S,8S,11S,12S,14S,15R,16R)-14-(acetyloxy)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate
InChIInChI=1S/C34H50O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h18,20-21,24,26-28,30,35H,2,9-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1
InChIKeyDVYXBXNSRWHEAH-QDNFKKIJSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Neoboutonia  Neoboutonia melleri Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number91
Heavy atom number41
Bond count45
Number of carbons34
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.03
Alogp4.08
Alogp216.64
Apol 98.7937
Bpol 62.3243
EccentricConnectivityIndexDescriptor 1047
FmfDescriptor 0.439
Fsp3 0.8235
FragmentComplexityDescriptor 7385.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5043
Xlogp 6.45
ZagrebIndex 238
TopoPSA 106.97