Q105265997

[object Object]
Name(2s,3r,6r)-2-[(1r,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]octadec-4-en-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate
WikidataQ105265997
Mol. formulaC34H48O7
CAS registry number-
Mol. weight568.742

Representations

Temporary LOTUS idLTS0144958
Name(2s,3r,6r)-2-[(1r,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]octadec-4-en-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)C=C[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)C=CC45CC35CCC12C)C(C)CO
IUPAC name(2S,3R,6R)-2-[(1R,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]octadec-4-en-15-yl]-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-3-yl acetate
InChIInChI=1S/C34H48O7/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/h11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33-,34+/m0/s1
InChIKeyTWPRESPPOZCYON-ZVYNCBAASA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC23CC43CCC5CCCC5C4CCC2CC1

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 number89
Heavy atom number41
Bond count45
Number of carbons34
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.03
Alogp4.06
Alogp216.45
Apol 97.4601
Bpol 60.1379
EccentricConnectivityIndexDescriptor 1047
FmfDescriptor 0.439
Fsp3 0.7647
FragmentComplexityDescriptor 7009.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5043
Xlogp 6.138
ZagrebIndex 238
TopoPSA 106.97