Q105241487

[object Object]
Name(1r,4r,9s,12s,13r,15r)-12-hydroxy-15-isopropyl-8,8-dimethyl-2,14-dioxapentacyclo[10.5.0.0¹,⁴.0⁴,⁹.0¹³,¹⁵]heptadecan-3-one
WikidataQ105241487
Mol. formulaC20H30O4
CAS registry number-
Mol. weight334.4506

Representations

Temporary LOTUS idLTS0097227
Name(1r,4r,9s,12s,13r,15r)-12-hydroxy-15-isopropyl-8,8-dimethyl-2,14-dioxapentacyclo[10.5.0.0¹,⁴.0⁴,⁹.0¹³,¹⁵]heptadecan-3-one
Canonical SMILESCC(C)[C@]12CC[C@@]34OC(=O)[C@@]35CCCC(C)(C)[C@@H]5CC[C@]4(O)[C@H]1O2
2D SMILESCC(C)C12CCC34OC(=O)C35CCCC(C)(C)C5CCC4(O)C1O2
IUPAC name(1R,4R,9S,12S,13R,15R)-12-hydroxy-8,8-dimethyl-15-(propan-2-yl)-2,14-dioxapentacyclo[10.5.0.0¹,⁴.0⁴,⁹.0¹³,¹⁵]heptadecan-3-one
InChIInChI=1S/C20H30O4/c1-12(2)18-10-11-20-17(15(21)24-20)8-5-7-16(3,4)13(17)6-9-19(20,22)14(18)23-18/h12-14,22H,5-11H2,1-4H3/t13-,14-,17-,18+,19-,20+/m0/s1
InChIKeyRNKHTKYLFIGYTD-IWUPOPMTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC3CCC4C5OC5CCC142

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon rubescens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsAbietane diterpenoids|Abeoabietane diterpenoids

Molecular Properties

Total atom number54
Heavy atom number24
Bond count28
Number of carbons20
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.28
Alogp3.07
Alogp29.43
Apol 58.4118
Bpol 37.5862
EccentricConnectivityIndexDescriptor 376
FmfDescriptor 0.7083
Fsp3 0.95
FragmentComplexityDescriptor 2812.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1068
Xlogp 3.821
ZagrebIndex 158
TopoPSA 59.06