Q27285430

[object Object]
Name(1s,4e,6r,10r,12e,14s,15s,17r,18s,19s,20s)-20-benzyl-6,22-dihydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.0¹,¹⁹.0¹⁵,¹⁷]docosa-4,12,21-trien-3-one
WikidataQ27285430
Mol. formulaC29H37NO5
CAS registry number-
Mol. weight479.6089

Representations

Temporary LOTUS idLTS0128438
Name(1s,4e,6r,10r,12e,14s,15s,17r,18s,19s,20s)-20-benzyl-6,22-dihydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.0¹,¹⁹.0¹⁵,¹⁷]docosa-4,12,21-trien-3-one
Canonical SMILESC[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C(O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C
2D SMILESCC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)C=CC(O)CCC1
IUPAC name(1S,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6,22-dihydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.0¹,¹⁹.0¹⁵,¹⁷]docosa-4,12,21-trien-3-one
InChIInChI=1S/C29H37NO5/c1-18-9-7-13-21(31)15-16-24(32)34-29-22(14-8-10-18)26-28(3,35-26)19(2)25(29)23(30-27(29)33)17-20-11-5-4-6-12-20/h4-6,8,11-12,14-16,18-19,21-23,25-26,31H,7,9-10,13,17H2,1-3H3,(H,30,33)/b14-8+,16-15+/t18-,19+,21-,22+,23+,25+,26+,28-,29-/m1/s1
InChIKeyCXWYFIYZAZBQGQ-QJMMVEIUSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CC23OCC=CCCCCCCC=CC3C4OC4CC2C1Cc5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Didymellaceae  Boeremia  Boeremia exigua Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Didymellaceae  Boeremia  Boeremia exigua Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Didymellaceae  Boeremia  Boeremia exigua Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsCytochalasan alkaloids|Cytochalasan alkaloids

Molecular Properties

Total atom number72
Heavy atom number35
Bond count39
Number of carbons29
Minimal number of rings5
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.06
Alogp4.29
Alogp218.45
Apol 80.8213
Bpol 46.5587
EccentricConnectivityIndexDescriptor 796
FmfDescriptor 0.8286
Fsp3 0.5862
FragmentComplexityDescriptor 4586.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3306
Xlogp 5.181
ZagrebIndex 196
TopoPSA 91.65