chempirical

Thiostrepton

C72H85N19O18S5CAS 1393-48-21664.89 g/mol

Open in Covalent MOL file
NHONHOSNSNNHOSNOHOHHNOSNHNOHONHOSNNHONHOHNOHNOHNOHNOHOONNH2O
AlcoholAlkeneEsterImineLactoneSecondary amineSulfide

Properties

Molecular formula
C72H85N19O18S5
Molar mass
1664.89 g/mol
Exact mass
1663.4924 Da
Melting point
223–235 °C (decomposes)
logP
9.43Crippen estimate
Polar surface area
598.6 Ų
H-bond donors / acceptors
18 / 31
Rotatable bonds
12
Stereocentres
R, S, S, S, R, S, R, R, S, S, S, R, S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
1393-48-2
SMILES
C=C(N=C(O)C(=C)N=C(O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4N=C(O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)N=C(O)[C@H]5CSC(=N5)/C(=C/C)N=C(O)C([C@@H](C)O)N=C(O)c5csc(n5)[C@]3(CC2)N=C(O)[C@H](C)N=C(O)C(=C)N=C(O)[C@H](C)N=C(O)C([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3C2O)C(=O)O[C@@H]4C)n1)C(=N)O
InChIKey
NSFFHOGKXHRQEW-MRTIMCRRSA-N
InChI
InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47?,48?,49-,51?,52+,53+,71+,72+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Alaninamide, N-[(7R,8S)-2-carboxy-7,8-dihydro-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7-quinolinyl]-L-isoleucyl-L-alanyl-2,3-didehydroalanyl-L-alanyl-2-[(4aR,11S,14Z,18S,21S,28S,32aS)-4a-amino-21-[(1S,2R)-1,2-dihydroxy-1-methylpropyl]-14-ethylidene-3,4,4a,9,10,11,12,13,14,18,19,20,21,27,28,32a-hexadecahydro-11,28-bis[(1R)-1-hydroxyethyl]-9,12,19,26-tetraoxo-17H,26H-8,5:18,15:25,22:32,29-tetranitrilo-5H,15H-pyrido[3,2-m][1,11,17,24,4,7,20,27]tetrathiatetraazacyclotriacontin-2-yl]-4-thiazolecarbonyl-2,3-didehydroalanyl-2,3-didehydro-, (1→528)-lactone
  • Alaninamide, L-threonyl-(4S)-2-[(1Z)-1-amino-1-propenyl]-4,5-dihydro-4-thiazolecarbonyl-2-[(1S,2S,3R)-1-amino-2,3-dihydroxy-2-methylbutyl]-4-thiazolecarbonyl-2-[(5R,6S)-6-[2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-thiazolyl]-5-[[N-[(7R,8S)-2-carboxy-7,8-dihydro-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7-quinolinyl]-L-isoleucyl-L-alanyl-2,3-didehydroalanyl-L-alanyl]amino]-5-(4-carboxy-2-thiazolyl)-3,4,5,6-tetrahydro-2-pyridinyl]-4-thiazolecarbonyl-2,3-didehydroalanyl-2,3-didehydro-, (1′→4)-lactone, (4→1)-lactam
  • Bryamycin
  • Thiactin
  • Gargon
  • NSC 170365
  • NSC 81722
  • Thiostrepton A

Work with Thiostrepton

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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