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Lith-o-Asp

CAT: 0926-GKB17902-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-GKB17902-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
881179-02-8
MDL Number
MFCD31692386
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (OC ([C@H] (CC (O) =O) N) =O) CC4) [H]) (CC1) [H]) [H]) (CC[C@@]2 ([C@@H] (CCC (O) =O) C) [H]) [H]
Molecular Formula
C28H45NO6
Molecular Weight
491.66 g/mol
Controlled
No

Chemical Information

Lith-O-Asp
CAS Number881179-02-8
PubChem CID11698848
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC28H45NO6
Molecular Weight491.7
XLogP3.2
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity830
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)[C@H](CC(=O)O)N)C)C
InChI
InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,27+,28-/m1/s1
InChIKey
NUUCRVJEHQBAKP-CNZWOIIDSA-N
Chemical Structure
2D Structure
2D structure of Lith-O-Asp
CAS: 881179-02-8
CID: 11698848
Formula: C28H45NO6
MW: 491.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.7
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass491.32468816
Monoisotopic Mass491.32468816
Topological Polar Surface Area127 Ų
Heavy Atom Count35
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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