Vineomycin A1

CAT: 0926-DDA16400-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-DDA16400-02Size:10 mg

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CAS Number

78164-00-8

MDL Number

MFCD00079639

Smiles

C1=CC=C (C=C1) S (=O) (=O) N2C3=C (C=C2C=O) N=CC=C3

Molecular Formula

C49H58O18

Molecular Weight

935.00 g/mol

Controlled

Chemical Information

Vineomycin A1

Vineomycin A1 is an angucycline.

CAS Number	78164-00-8
PubChem CID	73213
IUPAC Name	(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Molecular Formula	C49H58O18
Molecular Weight	935.0
XLogP	2.3
Topological Polar Surface Area	249
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	9
Heavy Atom Count	67
Formal Charge	0
Complexity	2120

SMILES

C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C=CC(=O)[C@@H](O8)C)O)O)O)C)O[C@H]9C=CC(=O)[C@@H](O9)C

InChI

InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1

InChIKey

YHSTYYHRDFATAQ-XURVNGJNSA-N

Chemical Structure

2D Structure

CAS: 78164-00-8

CID: 73213

Formula: C49H58O18

MW: 935.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	935.0
XLogP3	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	9
Exact Mass	934.36231500
Monoisotopic Mass	934.36231500
Topological Polar Surface Area	249 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	2120
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

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Vineomycin A1

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