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Deoxy-bigCHAP

CAT: 0926-FD21057-04Size: 5000 mgDry Ice: NoHazardous: No
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CAT#:0926-FD21057-04Size:5000 mg
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CAS Number
86303-23-3
Synonyms
N, N-Bis[3-D-gluconamidopropyl]-deoxycholamide
MDL Number
MFCD00161482
Smiles
C[C@H] (CCC (=O) N (CCCNC (=O) [C@@H] ([C@H] ([C@@H] ([C@@H] (CO) O) O) O) O) CCCNC (=O) [C@@H] ([C@H] ([C@@H] ([C@@H] (CO) O) O) O) O) [C@H]1CC[C@@H]2[C@@]1 ([C@H] (C[C@H]3[C@H]2CC[C@H]4[C@@]3 (CC[C@H] (C4) O) C) O) C
Molecular Formula
C42H75N3O15
Molecular Weight
862.06 g/mol
Controlled
No

Chemical Information

N,N-Bis[3-(D-gluconamido)propyl]deoxycholamide
CAS Number86303-23-3
PubChem CID446320
IUPAC Name(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
Molecular FormulaC42H75N3O15
Molecular Weight862.1
XLogP-2.1
Topological Polar Surface Area321
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count60
Formal Charge0
Complexity1350
SMILES
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey
OJSUWTDDXLCUFR-HGZMBBKESA-N
Chemical Structure
2D Structure
2D structure of N,N-Bis[3-(D-gluconamido)propyl]deoxycholamide
CAS: 86303-23-3
CID: 446320
Formula: C42H75N3O15
MW: 862.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight862.1
XLogP3-2.1
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass861.51981869
Monoisotopic Mass861.51981869
Topological Polar Surface Area321 Ų
Heavy Atom Count60
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-D232500-10GDeoxy-Bigchap
D045-08Deoxy-BIGCHAP, 500 mg
OR8501TBigchap
B043-12BIGCHAP, 5 g
MBS653481-01Deoxy-Bigchap (N,N-Bis[3-D-gluconamidopropyl]-deoxycholamide)
B043-10BIGCHAP, 1 g
D3166-50Deoxy-Bigchap (N, N-Bis[3-D-gluconamidopropyl]-deoxycholamide_x000B_ discontinued. See 271458)
B2180-01N, n-Bis[3-D-Gluconamidopropyl]cholamide (BIGCHAP)
MBS653480-01n,n-Bis[3-D-Gluconamidopropyl]cholamide (BIGCHAP)
271444-01Deoxy blebbistatin

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