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14-O-Acetylneoline

CAT: 0931-TN6111Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6111Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1354-86-5
Bioactivity
14-O-Acetylneoline is a natural product for research related to life sciences. The catalog number is TN6111 and the CAS number is 1354-86-5.
Smiles
[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1([H])[C@H](OC)[C@@]2([H])C33[C@@H](O)CC[C@@]2(COC)CN(CC)[C@]13[H] |TLB:36:35:25:18.20,12:18:25:30.34.35,3:25:30.34.35:18.20,2:3:38:23.20,7:5:38:23.20,THB:26:25:30.34.35:18.20,31:30:25:18.20,35:38:23.20:12.5.3,20:23:34.35.38:26.29.28,21:20:25:30.34.35,21:20:38:12.5.3,13:12:38:23.20,8:7:3.2:12.15.14,14:12:38:23.20,29:30:25:18.20|
Molecular Formula
C26H41NO7
Molecular Weight
479.614
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 165359516
CAS Number1354-86-5
PubChem CID165359516
IUPAC Name[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Molecular FormulaC26H41NO7
Molecular Weight479.6
XLogP0.5
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity855
SMILES
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC
InChI
InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m1/s1
InChIKey
RVSYWRBZSPBTQV-SAMFGUHZSA-N
Chemical Structure
2D Structure
2D structure of CID 165359516
CAS: 1354-86-5
CID: 165359516
Formula: C26H41NO7
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass479.28830265
Monoisotopic Mass479.28830265
Topological Polar Surface Area97.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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