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Chemistry

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Also known as: Ozogamicin [inn], 400046-53-9, Edm24ga51f, Unii-edm24ga51f, Hy-128969, Cs-0102920

Molecular Formula

C₇₃H₉₇IN₆O₂₅S₃

Molecular Weight

1681.7 g/mol

InChI Key

HNMATTJJEPZZMM-BPKVFSPJSA-N

FDA UNII

EDM24GA51F

1 2D Structure

Ozogamicin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

2.1.2 InChI

InChI=1S/C73H97IN6O25S3/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H2,75,84)(H,76,90)(H,78,85)/b17-16-,44-27+,77-37+/t38-,39+,40-,45+,46+,48+,49+,52+,53+,57-,59+,60+,61-,64-,65-,67-,69+,70+,73+/m1/s1

2.1.3 InChI Key

HNMATTJJEPZZMM-BPKVFSPJSA-N

2.1.4 Canonical SMILES

CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSC(C)(C)CC(=O)NN=C(C)C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NOC6CC(C(C(O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)OC8C(C(C(C(O8)C)O)OC)O)I)C)O)O)C(=O)C

2.1.5 Isomeric SMILES

CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)/C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C(=O)C

2.2 Other Identifiers

2.2.1 UNII

EDM24GA51F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ozogamicin [inn]

2. 400046-53-9

3. Edm24ga51f

4. Unii-edm24ga51f

5. Hy-128969

6. Cs-0102920

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇₃H₉₇IN₆O₂₅S₃
Molecular Weight	1681.7 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	33
Exact Mass	1680.47102 g/mol
Monoisotopic Mass	1680.47102 g/mol
Topological Polar Surface Area	486 Å²
Heavy Atom Count	108
Formal Charge	0
Complexity	3380
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1