Q105259893

[object Object]
Name16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one
WikidataQ105259893
Mol. formulaC20H30O3
CAS registry number-
Mol. weight318.4512

Representations

Temporary LOTUS idLTS0000510
Name16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one
Canonical SMILESCC1(CO)CCCC2(C)C1CC(=O)C13CC4C(CC21)C4(C)C3O
2D SMILESCC1(CO)CCCC2(C)C1CC(=O)C13CC4C(CC21)C4(C)C3O
IUPAC name16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one
InChIInChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3
InChIKeySSTASBUCOHAYRJ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CC5C(CC23)C5C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsTrachylobane diterpenoids

Molecular Properties

Total atom number53
Heavy atom number23
Bond count27
Number of carbons20
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.02
Alogp1.8
Alogp23.25
Apol 57.6098
Bpol 33.7542
EccentricConnectivityIndexDescriptor 358
FmfDescriptor 0.6957
Fsp3 0.95
FragmentComplexityDescriptor 2743.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber936
Xlogp 2.716
ZagrebIndex 152
TopoPSA 57.53