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Ozogamicin

CAT: 0926-ARA04653-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-ARA04653-04Size:50 mg
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CAS Number
400046-53-9
Smiles
CC (C) (C1=CC=CC=C1) C2=CC (=C (C=C2) OCCC3CCNCC3) Br.Cl
Molecular Formula
C73H97IN6O25S3
Molecular Weight
1,681.7 g/mol
Controlled
No

Chemical Information

Ozogamicin

Ozogamicin is a small molecule drug. Ozogamicin has a monoisotopic molecular weight of 1680.47 Da.

CAS Number400046-53-9
PubChem CID9942071
IUPAC NameS-[(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
Molecular FormulaC73H97IN6O25S3
Molecular Weight1681.7
XLogP2.4
Topological Polar Surface Area486
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count30
Rotatable Bond Count33
Heavy Atom Count108
Formal Charge0
Complexity3380
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
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
InChIKey
HNMATTJJEPZZMM-BPKVFSPJSA-N
Chemical Structure
2D Structure
2D structure of Ozogamicin
CAS: 400046-53-9
CID: 9942071
Formula: C73H97IN6O25S3
MW: 1681.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1681.7
XLogP32.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count30
Rotatable Bond Count33
Exact Mass1680.47102
Monoisotopic Mass1680.47102
Topological Polar Surface Area486 Ų
Heavy Atom Count108
Formal Charge0
Complexity3380
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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