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Alatamine

CAT: 0926-RBA85533-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-RBA85533-01Size:10 mg
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CAS Number
41855-33-8
MDL Number
MFCD21363963
Smiles
C1=CC2=C (C (=C1) Cl) NC (=S) N2
Molecular Formula
C41H45NO18
Molecular Weight
839.80 g/mol
Controlled
No

Chemical Information

[(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

[(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate has been reported in Euonymus alatus with data available.

CAS Number41855-33-8
PubChem CID102004797
IUPAC Name[(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
Molecular FormulaC41H45NO18
Molecular Weight839.8
XLogP0.8
Topological Polar Surface Area264
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count12
Heavy Atom Count60
Formal Charge0
Complexity1780
SMILES
CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C
InChI
InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29+,30-,31-,32+,33+,37-,38+,39+,40-,41+/m1/s1
InChIKey
WLMGYTNCKLQIDI-BLKXGXPVSA-N
Chemical Structure
2D Structure
2D structure of [(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
CAS: 41855-33-8
CID: 102004797
Formula: C41H45NO18
MW: 839.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight839.8
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count12
Exact Mass839.26366359
Monoisotopic Mass839.26366359
Topological Polar Surface Area264 Ų
Heavy Atom Count60
Formal Charge0
Complexity1780
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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