Q104991801

[object Object]
Name6-{1-[(11z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-51-{4-[(1-{[1-(c-hydroxycarbonimidoyl)eth-1-en-1-yl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl)-c-hydroxycarbonimidoyl]-1,3-thiazol-2-yl}-8-(1-hydroxyethyl)-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-28-oxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-60-yl]ethoxy}-6-oxohexanoic acid
WikidataQ104991801
Mol. formulaC77H89N19O21S5
CAS registry number-
Mol. weight1776.9787

Representations

Temporary LOTUS idLTS0217547
Name6-{1-[(11z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-51-{4-[(1-{[1-(c-hydroxycarbonimidoyl)eth-1-en-1-yl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl)-c-hydroxycarbonimidoyl]-1,3-thiazol-2-yl}-8-(1-hydroxyethyl)-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-28-oxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-60-yl]ethoxy}-6-oxohexanoic acid
Canonical SMILESC=C(N=C(O)C(=C)N=C(O)c1csc(C2=NC3c4csc(n4)C4N=C(O)c5csc(n5)C(C(C)(O)C(C)O)N=C(O)C5CSC(=N5)/C(=C/C)N=C(O)C(C(C)O)N=C(O)c5csc(n5)C3(CC2)N=C(O)C(C)N=C(O)C(=C)N=C(O)C(=C)N=C(O)C(C(C)C)NC2C=Cc3c(C(C)OC(=O)CCCCC(=O)O)cc(nc3C2O)C(=O)OC4C)n1)C(=N)O
2D SMILESC=C(N=C(O)C(=C)N=C(O)c1csc(C2=NC3c4csc(n4)C4N=C(O)c5csc(n5)C(C(C)(O)C(C)O)N=C(O)C5CSC(=N5)C(=CC)N=C(O)C(C(C)O)N=C(O)c5csc(n5)C3(CC2)N=C(O)C(C)N=C(O)C(=C)N=C(O)C(=C)N=C(O)C(C(C)C)NC2C=Cc3c(C(C)OC(=O)CCCCC(=O)O)cc(nc3C2O)C(=O)OC4C)n1)C(=N)O
IUPAC name6-{1-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-51-{4-[(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-C-hydroxycarbonimidoyl]-1,3-thiazol-2-yl}-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-28-oxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-60-yl]ethoxy}-6-oxohexanoic acid
InChIInChI=1S/C77H89N19O21S5/c1-14-41-70-89-48(26-118-70)67(111)95-58(76(13,115)38(12)98)73-91-47(27-121-73)65(109)94-54-37(11)117-74(114)44-23-40(36(10)116-51(101)18-16-15-17-50(99)100)39-19-20-42(56(102)55(39)85-44)84-52(29(2)3)68(112)83-33(7)62(106)80-31(5)61(105)81-34(8)63(107)96-77(75-92-49(28-122-75)66(110)93-53(35(9)97)69(113)87-41)22-21-43(86-57(77)45-24-120-72(54)88-45)71-90-46(25-119-71)64(108)82-32(6)60(104)79-30(4)59(78)103/h14,19-20,23-25,27-29,34-38,42,48,52-54,56-58,84,97-98,102,115H,4-7,15-18,21-22,26H2,1-3,8-13H3,(H2,78,103)(H,79,104)(H,80,106)(H,81,105)(H,82,108)(H,83,112)(H,87,113)(H,93,110)(H,94,109)(H,95,111)(H,96,107)(H,99,100)/b41-14-
InChIKeyDZHPNBVNDWMWHY-QVGWBTEESA-N
Deep SMILEScould not be computed
Murcko Frameworkn1ccsc1C2=NC3c4nc(sc4)C5N=Cc6nc(sc6)CN=CC7N=C(SC7)CN=CCN=Cc8nc(sc8)C3(N=CCN=CCN=CCN=CCNC9C=Cc%10ccc(nc%10C9)COC5)CC2

Organism taxonomy


DomainPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Bacteria  Actinobacteria  Streptomycetaceae  Streptomyces  Streptomyces sioyaensis Wikidata logo
Ref:
Wikidata logo

DomainPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Bacteria  Actinobacteria  Streptomycetaceae  Streptomyces  Streptomyces sioyaensis 
Ref:

Chemical ontology


PathwaySuperclassClass
Amino acids and Peptides|Amino acids and PeptidesOligopeptides|OligopeptidesRiPPs|RiPPs-Thiopeptides

Molecular Properties

Total atom number211
Heavy atom number122
Bond count131
Number of carbons77
Minimal number of rings10
Maximal number of rings9

Molecular Descriptors

NP-likeness score 0.97
Alogp3.57
Alogp212.73
Apol 247.1066
Bpol 138.5014
EccentricConnectivityIndexDescriptor 6247
FmfDescriptor 0.5656
Fsp3 0.4156
FragmentComplexityDescriptor 33638.45
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber94710
Xlogp 3.096
ZagrebIndex 648
TopoPSA 780.26