Q105014062

[object Object]
Name(2s,3s,6r)-6-bromo-2-[(3s)-3-hydroxy-3-[(1r,3s,6r,8r,11s)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0³,⁸]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
WikidataQ105014062
Mol. formulaC30H51BrO6
CAS registry number-
Mol. weight587.627

Representations

Temporary LOTUS idLTS0257344
Name(2s,3s,6r)-6-bromo-2-[(3s)-3-hydroxy-3-[(1r,3s,6r,8r,11s)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0³,⁸]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
Canonical SMILESCC1(C)C=CC[C@@]2(C)O[C@H]3CC[C@H]([C@@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@]3(C)CC[C@@H]2O1
2D SMILESCC1(C)C=CCC2(C)OC3CCC(C(C)(O)CCC4OC(C)(C)C(Br)CCC4(C)O)OC3(C)CCC2O1
IUPAC name(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.0³,⁸]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
InChIInChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1
InChIKeyGOJQGQABYBPKGL-KJRAITSESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC2OC3CCC(OC3CCC12)CCCC4OCCCCC4

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Chondria  Chondria armata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsPolyethersOxasqualenoids

Molecular Properties

Total atom number88
Heavy atom number37
Bond count40
Number of carbons30
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.35
Alogp4.26
Alogp218.19
Apol 94.6684
Bpol 64.7076
EccentricConnectivityIndexDescriptor 994
FmfDescriptor 0.7027
Fsp3 0.9333
FragmentComplexityDescriptor 6949.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4383
Xlogp 5.268
ZagrebIndex 212
TopoPSA 77.38