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Stenophylline B

CAT: 0926-RDA42175-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-RDA42175-03Size:50 mg
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CAS Number
91421-75-9
Smiles
CC1=C (C=CC (=C1) C2=C (C=CC (=C2) F) OC) O
Molecular Formula
C27H45NO2
Molecular Weight
415.70 g/mol
Controlled
No

Chemical Information

Stenophylline B

20-(5-Methylpiperidin-2-yl)pregn-5-ene-3,20-diol has been reported in Veratrum taliense with data available.

CAS Number91421-75-9
PubChem CID124636
IUPAC Name(3S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC27H45NO2
Molecular Weight415.7
XLogP5.1
Topological Polar Surface Area52.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity705
SMILES
C[C@@H]1CC[C@H](NC1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI
InChI=1S/C27H45NO2/c1-17-5-10-24(28-16-17)27(4,30)23-9-8-21-20-7-6-18-15-19(29)11-13-25(18,2)22(20)12-14-26(21,23)3/h6,17,19-24,28-30H,5,7-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
IYNBEJALSUEFDB-JYKDIFSSSA-N
Chemical Structure
2D Structure
2D structure of Stenophylline B
CAS: 91421-75-9
CID: 124636
Formula: C27H45NO2
MW: 415.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.7
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass415.345029678
Monoisotopic Mass415.345029678
Topological Polar Surface Area52.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity705
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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