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Cyclobuxine D

CAT: 1596-AR-C03782-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C03782-02Size:25 Units
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CAS Number
2241-90-9
Synonyms
(2aR,3S,4R,5aS,5bS,7aR,9S,11aR,12aS) -2a,5a-dimethyl-9- (methylamino) -3- ((S) -1- (methylamino) ethyl) -8-methylenehexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-4-ol; 9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol, 14-methyl-3-beta,20-alpha-bis (methylamino) -4-methylene-;9, 14-methyl-3,20-bis (methylamino) -4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S) -;9,19-Cyclo-5alpha,9beta-pregnan-16alpha-ol, 14-methyl-3beta,20alpha-bis (methylamino) -4-methylene- (8CI) ;9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis (methylamino) -4-methylene-, (3beta,5alpha,16alpha,20S) - (9CI) ;9,9.beta.-pregnan-16.alpha.-ol, 14-methyl-3.beta.,20.alpha.-bis (methylamino) -4-methylene-
Molecular Formula
C25H42N2O
Molecular Weight
386.63
API Name
Cyclobuxine

Chemical Information

(3beta,5alpha,16alpha,20S)-14-Methyl-3,20-bis(methylamino)-4-methylene-9,19-cyclopregnan-16-ol

Cyclobuxine D is a steroid alkaloid.

CAS Number2241-90-9
PubChem CID260437
IUPAC Name(1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Molecular FormulaC25H42N2O
Molecular Weight386.6
XLogP4.8
Topological Polar Surface Area44.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity692
SMILES
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC
InChI
InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
InChIKey
BSNZFQANPMIOIU-WZBMPAQFSA-N
Chemical Structure
2D Structure
2D structure of (3beta,5alpha,16alpha,20S)-14-Methyl-3,20-bis(methylamino)-4-methylene-9,19-cyclopregnan-16-ol
CAS: 2241-90-9
CID: 260437
Formula: C25H42N2O
MW: 386.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass386.329713967
Monoisotopic Mass386.329713967
Topological Polar Surface Area44.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity692
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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