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22-NHC (inactive isomer)

CAT: 0498-bs-75449C-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75449C-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40521-33-3
Conjugation
Unconjugated
Purity
>98% (NMR)
Buffer
Solid
Solubility
Soluble in DMSO.
Smiles
[H][C@@]12CC[C@H]([C@@H](C)NCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
Molecular Formula
C26H45NO
Molecular Weight
387.6
Storage Conditions
Stable for 2 years after receipt when stored at -20°C. Store solutions at -20°C in the dark.
Appearance
White solid.

Chemical Information

22-NHC (inactive isomer)
CAS Number40521-33-3
PubChem CID131676396
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(3-methylbutylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC26H45NO
Molecular Weight387.6
XLogP6.5
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity597
SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)NCCC(C)C
InChI
InChI=1S/C26H45NO/c1-17(2)12-15-27-18(3)22-8-9-23-21-7-6-19-16-20(28)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27-28H,7-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1
InChIKey
PCLDERUMTJBTMY-XSLNCIIRSA-N
Chemical Structure
2D Structure
2D structure of 22-NHC (inactive isomer)
CAS: 40521-33-3
CID: 131676396
Formula: C26H45NO
MW: 387.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.6
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass387.350115059
Monoisotopic Mass387.350115059
Topological Polar Surface Area32.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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