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Troleandromycin

CAT: 1596-AR-T06078-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
2751-09-9
Molecular Formula
C41H67NO15
Molecular Weight
813.98
API Name
Troleandromycin

Chemical Information

Troleandomycin

Troleandomycin is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as a xenobiotic and an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor. It is a macrolide antibiotic, a polyketide, an epoxide, an acetate ester, a monosaccharide derivative and a semisynthetic derivative. It is functionally related to an oleandomycin.

CAS Number2751-09-9
PubChem CID202225
IUPAC Name[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
Molecular FormulaC41H67NO15
Molecular Weight814.0
XLogP4.3
Topological Polar Surface Area184
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count57
Formal Charge0
Complexity1430
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C
InChI
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
InChIKey
LQCLVBQBTUVCEQ-QTFUVMRISA-N
Chemical Structure
2D Structure
2D structure of Troleandomycin
CAS: 2751-09-9
CID: 202225
Formula: C41H67NO15
MW: 814.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight814.0
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass813.45107043
Monoisotopic Mass813.45107043
Topological Polar Surface Area184 Ų
Heavy Atom Count57
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
RM-T217000-01Troleandromycin

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