Q105007351

[object Object]
Name8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecane-5,6,7,8,9-pentol
WikidataQ105007351
Mol. formulaC27H36O9
CAS registry number-
Mol. weight504.5704

Representations

Temporary LOTUS idLTS0067972
Name8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecane-5,6,7,8,9-pentol
Canonical SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(CO)C(O)C1(O)C(O)C(C)CC14)O2
2D SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(CO)C(O)C1(O)C(O)C(C)CC14)O2
IUPAC name8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecane-5,6,7,8,9-pentol
InChIInChI=1S/C27H36O9/c1-13(2)24-11-15(4)26-17-10-14(3)19(29)25(17,33)22(31)23(32,12-28)20(30)18(26)21(24)34-27(35-24,36-26)16-8-6-5-7-9-16/h5-9,14-15,17-22,28-33H,1,10-12H2,2-4H3
InChIKeyGEVIRKJRBAHFRG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CCC34OC1(OC2C4CCCC5CCCC53)c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Thymelaeaceae  Daphne  Daphne genkwa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsDaphnane diterpenoids

Molecular Properties

Total atom number72
Heavy atom number36
Bond count41
Number of carbons27
Minimal number of rings6
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.36
Alogp0.96
Alogp20.92
Apol 78.7425
Bpol 45.1035
EccentricConnectivityIndexDescriptor 665
FmfDescriptor 0.6667
Fsp3 0.7037
FragmentComplexityDescriptor 4669.09
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 2
WienerPathNumber2941
Xlogp 1.671
ZagrebIndex 224
TopoPSA 149.07