CAS 1393-48-2|N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nona...

General Information

Structure

Molecular Formula

C₇₂H₈₅N₁₉O₁₈S₅

Molecular Mass

1664.8868

Exact Mass

1663.49235198

Charge

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-

InChIKey

NSFFHOGKXHRQEW-BXVAPQLOSA-N

Canonic Smiles

C/C=C/1\NC(=O)C(NC(=O)c2csc(n2)C23CCC(=NC3c3csc(n3)C(NC(=O)c3nc(C(NC(=O)C4N=C1SC4)C(C(O)C)(O)C)sc3)C(C)OC(=O)c1cc(C(O)C)c3c(n1)C(O)C(C=C3)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)N2)C)C)C(CC)C)c1scc(n1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(O)C

Isomeric Smiles

CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2c2csc(n2)C(C(OC(=O)c2cc(c4c(n2)C(C(N1)C=C4)O)C(C)O)C)NC(=O)c1csc(n1)C(NC(=O)C1CSC(=N1)/C(=C/C)/NC(=O)C(NC(=O)c1csc3n1)C(C)O)C(C)(C(C)O)O)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C

Calculated Properties

JChem

Acid pKa

10.5668

H Acceptors

H Donor

LogD (pH = 5.5)

-3.4530418

LogD (pH = 7.4)

-2.002715

Log P

-1.8114586

Molar Refractivity

414.5894

Polarizability

158.71379

Polar Surface Area

562.74

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(sec-butyl)-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),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

IUPAC name

2-({2-[(11Z)-37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-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),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide

Synonyms

Thiostrepton from Streptomyces azureus

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

EC Number