54M83Jf5Ox

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Also known as: Q27261221

Molecular Formula

C₅₁H₇₂N₁₇O₁₉S₅-₅

Molecular Weight

1387.6 g/mol

InChI Key

MEMKXPGBFFKUER-NDDSAYQWSA-I

1 2D Structure

54M83Jf5Ox

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R,6S,12R,15R)-3-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-1-[2-[2-[(2R)-1-amino-1-oxo-3-sulfidopropan-2-yl]imino-2-oxidoethyl]imino-2-oxidoethyl]imino-1-oxidopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-12-(3-aminopropylsulfanylmethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetate

2.1.2 InChI

InChI=1S/C51H77N17O19S5/c1-26(69)60-24-91-21-33(46(82)56-12-37(72)54-14-39(74)64-32(18-88)45(53)81)66-42(77)17-58-47(83)34(22-92-25-61-27(2)70)65-40(75)15-55-38(73)13-57-49(85)36-20-90-23-43(78)63-30(10-28-4-6-29(71)7-5-28)50(86)67-35(19-89-9-3-8-52)48(84)59-16-41(76)62-31(11-44(79)80)51(87)68-36/h4-7,30-36,71,88H,3,8-25,52H2,1-2H3,(H2,53,81)(H,54,72)(H,55,73)(H,56,82)(H,57,85)(H,58,83)(H,59,84)(H,60,69)(H,61,70)(H,62,76)(H,63,78)(H,64,74)(H,65,75)(H,66,77)(H,67,86)(H,68,87)(H,79,80)/p-5/t30-,31+,32+,33+,34+,35+,36+/m1/s1

2.1.3 InChI Key

MEMKXPGBFFKUER-NDDSAYQWSA-I

2.1.4 Canonical SMILES

CC(=O)NCSCC(C(=O)NCC(=O)NC(CSCNC(=O)C)C(=NCC(=NCC(=NC(C[S-])C(=O)N)[O-])[O-])[O-])NC(=O)CNC(=O)CNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)[O-])CSCCCN)CC2=CC=C(C=C2)O

2.1.5 Isomeric SMILES

CC(=O)NCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCNC(=O)C)C(=NCC(=NCC(=N[C@@H](C[S-])C(=O)N)[O-])[O-])[O-])NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(=O)[O-])CSCCCN)CC2=CC=C(C=C2)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Q27261221

2.3 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₅₁H₇₂N₁₇O₁₉S₅-₅
Molecular Weight	1387.6 g/mol
XLogP3	-5.2
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	34
Exact Mass	1386.3793940 g/mol
Monoisotopic Mass	1386.3793940 g/mol
Topological Polar Surface Area	687 Å²
Heavy Atom Count	92
Formal Charge	-5
Complexity	2650
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1