Q105144687

[object Object]
NameCyclonataminol
WikidataQ105144687
Mol. formulaC28H48N2O2
CAS registry number-
Mol. weight444.694

Representations

Temporary LOTUS idLTS0179986
NameCyclonataminol
Canonical SMILESCC(C1C(O)CC2(C)C3C=CC4C(C)(C)C(N(C)C)C(O)CC45CC35CCC12C)N(C)C
2D SMILESCC(C1C(O)CC2(C)C3C=CC4C(C)(C)C(N(C)C)C(O)CC45CC35CCC12C)N(C)C
IUPAC name6-(dimethylamino)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-ene-5,14-diol
InChIInChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3
InChIKeyKQPMIGNYSJUHRD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C3CCCC3CCC42CC54CCCCC15

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Buxaceae  Buxus  Buxus natalensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsSteroidal alkaloids|Steroidal alkaloids

Molecular Properties

Total atom number80
Heavy atom number32
Bond count36
Number of carbons28
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp2.95
Alogp28.71
Apol 85.0901
Bpol 56.4339
EccentricConnectivityIndexDescriptor 683
FmfDescriptor 0.5625
Fsp3 0.9286
FragmentComplexityDescriptor 6064.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2498
Xlogp 5.308
ZagrebIndex 200
TopoPSA 46.94