4-epi-Omadacycline

CAT: 1596-AR-O09034-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-O09034-01Size:10 Units

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CAS Number

601455-29-2

Synonyms

(4R,4aS,5aR,12aS) -4,7-bis (dimethylamino) -3,10,12,12a-tetrahydroxy-9- ((neopentylamino) methyl) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; (4R) -Omadacycline; : 4-Beta epimer Omadacycline Impurity

Molecular Formula

C29H40N4O7

Molecular Weight

556.66

API Name

Omadacycline

Chemical Information

(4R)-Omadacycline

CAS Number	601455-29-2
PubChem CID	59653893
IUPAC Name	(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular Formula	C29H40N4O7
Molecular Weight	556.6
XLogP	3
Topological Polar Surface Area	177
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	40
Formal Charge	0
Complexity	1140

SMILES

CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C

InChI

InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21+,29-/m0/s1

InChIKey

VJYKVCURWJGLPG-QUJHQXMQSA-N

Chemical Structure

2D Structure

CAS: 601455-29-2

CID: 59653893

Formula: C29H40N4O7

MW: 556.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	556.6
XLogP3	3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	556.28969963
Monoisotopic Mass	556.28969963
Topological Polar Surface Area	177 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AR-O09032-01	N- (hydroxymethyl) Omadacycline
AR-C02558-01	4-epi-Chlortetracycline Hydrochloride
AR-O09017-01	N-Nitroso Omadacycline
AR-O09040-01	Omadacycline carboxamide impurity
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Alternative Products

Catalog	Name
CS-O-45247	4-Epi-Omadacycline
RM-O542004-01	Omadacycline Impurity 4
326705	Omadacycline
TRC-D940855-5MG	4-Desdimethylamine 4-Oxo Omadacycline
WXB80039-01	Omadacycline hydrochloride
O048-10MG	Omadacycline Tosylate
T5189L	Omadacycline mesylate

4-epi-Omadacycline

Chemical Information

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