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NMI-187

CAT: 0013-GTR19210381-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210381-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NMI-187
CAS Number
242140-32-5
Field of Research
Epigenetics & Chromatin
Smiles
C (C) (=O) N1C=2[C@]3 (N (C[C@]4 ([C@] (C3) ([C@@H] (C (OC) =O) [C@@H] (OC (CC (SN=O) (C) C) =O) CC4) [H]) [H]) CCC2C=5C1=CC=CC5) [H]
Molecular Formula
C28H35N3O6S
Molecular Weight
541.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PL2YY3Rre7
CAS Number242140-32-5
PubChem CID9807351
IUPAC Namemethyl (1S,15R,18S,19R,20S)-3-acetyl-18-(3-methyl-3-nitrososulfanylbutanoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
Molecular FormulaC28H35N3O6S
Molecular Weight541.7
XLogP3.3
Topological Polar Surface Area133
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity946
SMILES
CC(=O)N1C2=CC=CC=C2C3=C1[C@@H]4C[C@H]5[C@@H](CC[C@@H]([C@@H]5C(=O)OC)OC(=O)CC(C)(C)SN=O)CN4CC3
InChI
InChI=1S/C28H35N3O6S/c1-16(32)31-21-8-6-5-7-18(21)19-11-12-30-15-17-9-10-23(37-24(33)14-28(2,3)38-29-35)25(27(34)36-4)20(17)13-22(30)26(19)31/h5-8,17,20,22-23,25H,9-15H2,1-4H3/t17-,20-,22-,23-,25+/m0/s1
InChIKey
OGAZTKCATDLYHE-KZDFQTSRSA-N
Chemical Structure
2D Structure
2D structure of PL2YY3Rre7
CAS: 242140-32-5
CID: 9807351
Formula: C28H35N3O6S
MW: 541.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.7
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass541.22465702
Monoisotopic Mass541.22465702
Topological Polar Surface Area133 Ų
Heavy Atom Count38
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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