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Also known as: Dtxsid70161415

Molecular Formula

C₅₈H₉₃CaN₁₃O₂₁+₂

Molecular Weight

1348.5 g/mol

InChI Key

GNRDGWCAFFGFHI-BNUHNWQHSA-N

1 2D Structure

Calcium Amphomycin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(3S)-4-[[2-[[(2R,3R)-3-amino-1-[[(2S)-1-[(2S)-2-[[(1R,2S)-1-carboxy-2-(piperidine-2-carbonylamino)propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(E)-10-methyldodec-3-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C58H93N13O21.Ca/c1-8-31(4)18-13-11-9-10-12-14-21-40(72)65-37(26-45(79)80)56(89)70(7)39(27-46(81)82)54(87)66-36(25-44(77)78)51(84)61-28-41(73)64-35(24-43(75)76)50(83)62-29-42(74)67-48(32(5)59)55(88)68-47(30(2)3)57(90)71-23-17-20-38(71)53(86)69-49(58(91)92)33(6)63-52(85)34-19-15-16-22-60-34;/h12,14,30-39,47-49,60H,8-11,13,15-29,59H2,1-7H3,(H,61,84)(H,62,83)(H,63,85)(H,64,73)(H,65,72)(H,66,87)(H,67,74)(H,68,88)(H,69,86)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,91,92);/q;+2/b14-12+;/t31?,32-,33+,34?,35+,36+,37+,38+,39+,47+,48-,49-;/m1./s1

2.1.3 InChI Key

GNRDGWCAFFGFHI-BNUHNWQHSA-N

2.1.4 Canonical SMILES

CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C(C)NC(=O)C2CCCCN2)C(=O)O.[Ca+2]

2.1.5 Isomeric SMILES

CCC(C)CCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](C)NC(=O)C2CCCCN2)C(=O)O.[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid70161415

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₅₈H₉₃CaN₁₃O₂₁+₂
Molecular Weight	1348.5 g/mol
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	41
Exact Mass	1347.6234879 g/mol
Monoisotopic Mass	1347.6234879 g/mol
Topological Polar Surface Area	527 Å²
Heavy Atom Count	93
Formal Charge	2
Complexity	2680
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2