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Desertomycin A

CAT: 0926-MD184017-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MD184017-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121820-50-6
Smiles
O ([C@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@@H]1O) [C@@H]/2[C@H] (O) C[C@@H] (O) C[C@H] (O) C[C@H] (O) [C@H] (C) [C@@H] (O) [C@@H] (C) [C@H] (O) C[C@@H] (O) C[C@H] (O) /C=C/C[C@@] ([C@@H] ([C@@H] (CCCN) O) C) (OC (=O) \C (\C) =C\CC[C@H] (C) [C@@H] (O) [C@@H] (C) [C@@H] (O) CC\C=C\[C@H] (C) [C@@H] (O) \C=C\[C@H] (C) [C@@H] (O) \C (\C) =C2) [H]
Molecular Formula
C61H109NO21
Molecular Weight
1,192.51 g/mol
Controlled
No

Chemical Information

CID 132472920

CID 132472920 has been reported in Streptomyces hiroshimensis with data available.

CAS Number121820-50-6
PubChem CID132472920
IUPAC Name(7S,8R,9S,10S,15S,16S,19S,20R,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,42S)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
Molecular FormulaC61H109NO21
Molecular Weight1192.5
XLogP1.2
Topological Polar Surface Area415
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count8
Heavy Atom Count83
Formal Charge0
Complexity1960
SMILES
C[C@H]1CCC=C(C(=O)O[C@@H](CC=C[C@H](C[C@@H](C[C@H]([C@@H]([C@@H]([C@H]([C@H](C[C@H](C[C@@H](C[C@H]([C@H](C=C([C@@H]([C@H](C=C[C@@H]([C@H](C=CCC[C@@H]([C@@H]([C@@H]1O)C)O)C)O)C)O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)[C@H](C)[C@@H](CCCN)O)C
InChI
InChI=1S/C61H109NO21/c1-32-15-10-11-19-47(70)38(7)55(75)33(2)16-12-17-35(4)60(80)81-51(37(6)46(69)20-14-24-62)21-13-18-41(64)26-42(65)28-48(71)39(8)56(76)40(9)49(72)29-43(66)27-44(67)30-50(73)52(25-36(5)54(74)34(3)22-23-45(32)68)82-61-59(79)58(78)57(77)53(31-63)83-61/h10,13,15,17-18,22-23,25,32-34,37-59,61,63-79H,11-12,14,16,19-21,24,26-31,62H2,1-9H3/t32-,33-,34-,37+,38-,39-,40-,41+,42-,43-,44-,45-,46+,47-,48+,49-,50+,51-,52-,53+,54+,55+,56-,57+,58-,59-,61-/m0/s1
InChIKey
FKPDQSQJNFFSAS-BMFWIKAISA-N
Chemical Structure
2D Structure
2D structure of CID 132472920
CAS: 121820-50-6
CID: 132472920
Formula: C61H109NO21
MW: 1192.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1192.5
XLogP31.2
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count8
Exact Mass1191.74920949
Monoisotopic Mass1191.74920949
Topological Polar Surface Area415 Ų
Heavy Atom Count83
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count5
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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