Q105209096

[object Object]
Name(1s,3s,5s,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione
WikidataQ105209096
Mol. formulaC38H48O4
CAS registry number-
Mol. weight568.7867

Representations

Temporary LOTUS idLTS0003778
Name(1s,3s,5s,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione
Canonical SMILESC=C(C)[C@@H]1C[C@@]23C(=O)[C@@]4(C/C=C(\C)CCC=C(C)C)C[C@@H](C[C@H]2C1(C)C)C(C)(C)[C@](C(=O)c1ccccc1)(C4=O)C3=O
2D SMILESC=C(C)C1CC23C(=O)C4(CC=C(C)CCC=C(C)C)CC(CC2C1(C)C)C(C)(C)C(C(=O)c1ccccc1)(C4=O)C3=O
IUPAC name(1S,3S,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione
InChIInChI=1S/C38H48O4/c1-23(2)14-13-15-25(5)18-19-36-21-27-20-29-34(6,7)28(24(3)4)22-37(29,31(36)40)33(42)38(32(36)41,35(27,8)9)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,27-29H,3,13,15,19-22H2,1-2,4-9H3/b25-18+/t27-,28+,29+,36-,37+,38-/m1/s1
InChIKeyPHMQDWPJSVBSGB-SWHZHMKXSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CC23CC4CC(C2)CC5(CCCC5C4)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum sampsonii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum sampsonii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number90
Heavy atom number42
Bond count46
Number of carbons38
Minimal number of rings5
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.12
Alogp8.05
Alogp264.76
Apol 102.0941
Bpol 56.3059
EccentricConnectivityIndexDescriptor 1039
FmfDescriptor 0.5
Fsp3 0.5789
FragmentComplexityDescriptor 7114.04
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber5048
Xlogp 9.585
ZagrebIndex 244
TopoPSA 68.28