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Compound 171422-81-4

CAT: 0013-GTR19278825-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19278825-01Size:1 mg
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Description
(1S,3aR,3bS,7S,9aR,9bR,11R,11aS) -1-acetyl-1,3a,3b-trihydroxy-7-{[ (2R,4S,5R,6R) -5-{[ (2S,4S,5R,6R) -5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl (2E) -3,4-dimethylpent-2-enoate is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
171422-81-4
Smiles
[H][C@]12C[C@@H] (OC (=O) \C=C (/C) C (C) C) [C@]3 (C) [C@@] (O) (CC[C@]3 (O) [C@]1 (O) CC=C1C[C@H] (CC[C@]21C) O[C@H]1C[C@H] (OC) [C@H] (O[C@H]2C[C@H] (OC) [C@H] (O) [C@@H] (C) O2) [C@@H] (C) O1) C (C) =O
Molecular Formula
C42H66O13
Molecular Weight
778.98
Notes
For research use only.

Chemical Information

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

(17S)-3beta-[[3-O-Methyl-4-O-(3-O-methyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy]-8,14beta,17-trihydroxy-12beta-[(3,4-dimethyl-2-pentenoyl)oxy]pregn-5-en-20-one has been reported in Cynanchum boudieri with data available.

CAS Number171422-81-4
PubChem CID10557181
IUPAC Name[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Molecular FormulaC42H66O13
Molecular Weight779.0
XLogP3.3
Topological Polar Surface Area180
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count55
Formal Charge0
Complexity1510
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)OC)O
InChI
InChI=1S/C42H66O13/c1-22(2)23(3)17-33(44)54-32-21-31-38(7)13-12-28(18-27(38)11-14-41(31,47)42(48)16-15-40(46,26(6)43)39(32,42)8)53-34-20-30(50-10)37(25(5)52-34)55-35-19-29(49-9)36(45)24(4)51-35/h11,17,22,24-25,28-32,34-37,45-48H,12-16,18-21H2,1-10H3/b23-17+/t24-,25-,28+,29+,30+,31-,32-,34+,35+,36-,37-,38+,39-,40-,41+,42-/m1/s1
InChIKey
YAZIZBXVEIURLI-NIQIMATOSA-N
Chemical Structure
2D Structure
2D structure of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CAS: 171422-81-4
CID: 10557181
Formula: C42H66O13
MW: 779.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight779.0
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass778.45034216
Monoisotopic Mass778.45034216
Topological Polar Surface Area180 Ų
Heavy Atom Count55
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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