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Daun02

CAT: 0127-OR1074676-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1074676-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
290304-24-4
MDL Number
MFCD22124459
Purity
98%
Smiles
O=C(OCC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C([N+]([O-])=O)=C1)N[C@@H]3[C@H](O)[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(C)=O)CC5=C(O)C6=C(C(C7=C(OC)C=CC=C7C6=O)=O)C(O)=C45)C3

Chemical Information

[3-Nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CAS Number290304-24-4
PubChem CID74891316
IUPAC Name[3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
Molecular FormulaC41H44N2O20
Molecular Weight884.8
XLogP1.7
Topological Polar Surface Area343
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count11
Heavy Atom Count63
Formal Charge0
Complexity1700
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15-,20-,24-,25+,26-,31+,34-,37-,38+,39+,41-/m0/s1
InChIKey
BOIXMGNMIWJAEW-LCTCPDETSA-N
Chemical Structure
2D Structure
2D structure of [3-Nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CAS: 290304-24-4
CID: 74891316
Formula: C41H44N2O20
MW: 884.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.8
XLogP31.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count11
Exact Mass884.24874180
Monoisotopic Mass884.24874180
Topological Polar Surface Area343 Ų
Heavy Atom Count63
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A3352-25Daun02
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A21818-50Daun02 50mg
A21818-100Daun02 100mg
A21818-10Daun02 10mg
A21818-5Daun02 5mg
A21818-2Daun02 2mg

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