Q105249546

[object Object]
Name15-(3-hydroxy-6-methylhept-5-en-2-yl)-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,14-diol
WikidataQ105249546
Mol. formulaC30H50O4
CAS registry number-
Mol. weight474.7167

Representations

Temporary LOTUS idLTS0221392
Name15-(3-hydroxy-6-methylhept-5-en-2-yl)-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,14-diol
Canonical SMILESCC(C)=CCC(O)C(C)C1C(O)CC2(C)C3CCC4C(C)(CO)C(O)CCC45CC35CCC12C
2D SMILESCC(C)=CCC(O)C(C)C1C(O)CC2(C)C3CCC4C(C)(CO)C(O)CCC45CC35CCC12C
IUPAC name15-(3-hydroxy-6-methylhept-5-en-2-yl)-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,14-diol
InChIInChI=1S/C30H50O4/c1-18(2)7-8-20(32)19(3)25-21(33)15-28(6)23-10-9-22-26(4,17-31)24(34)11-12-29(22)16-30(23,29)14-13-27(25,28)5/h7,19-25,31-34H,8-17H2,1-6H3
InChIKeySBMFUYVWTXYRCJ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Thalictrum  Thalictrum minus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number84
Heavy atom number34
Bond count38
Number of carbons30
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp4.12
Alogp217.01
Apol 89.3476
Bpol 54.6603
EccentricConnectivityIndexDescriptor 831
FmfDescriptor 0.5294
Fsp3 0.9333
FragmentComplexityDescriptor 6622.04
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber3142
Xlogp 7.048
ZagrebIndex 206
TopoPSA 80.92