Urdamycin A

CAT: 0926-YDA47421-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-YDA47421-02Size:10 mg

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CAS Number

98474-21-6

Smiles

C1COCCC1C2=NC3=C (N2CC (=O) O) C (=CC=C3) F

Molecular Formula

C43H56O17

Molecular Weight

844.90 g/mol

Controlled

Chemical Information

Urdamycin A

Urdamycin A is an angucycline antibiotic. It has a role as an antineoplastic agent.

CAS Number	98474-21-6
PubChem CID	443819
IUPAC Name	(3R,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Molecular Formula	C43H56O17
Molecular Weight	844.9
XLogP	0.4
Topological Polar Surface Area	257
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	7
Heavy Atom Count	60
Formal Charge	0
Complexity	1740

SMILES

C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O

InChI

InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1

InChIKey

FJSYXNOFZQFOAN-FXPMUEKOSA-N

Chemical Structure

2D Structure

CAS: 98474-21-6

CID: 443819

Formula: C43H56O17

MW: 844.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	844.9
XLogP3	0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	7
Exact Mass	844.35175031
Monoisotopic Mass	844.35175031
Topological Polar Surface Area	257 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1740
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5797617	Urdamycin A
GTR19233042	Urdamycin B

Urdamycin A

Chemical Information

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