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Antimicrobial agent-27

CAT: 0013-GTR19217752-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217752-02Size:50 mg
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Description
Please provide the original description of the chemical compound.
CAS Number
1581276-60-9
Smiles
C (O) [C@]12[C@] (C=3[C@@] (C) (C[C@@H]1O) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) ([C@@] (CO) (C) [C@@H] (O) CC5) [H]) [H]) (CC (C) (C) [C@@H] (OC ([C@H] (CC) C) =O) [C@@H]2O) [H]
Molecular Formula
C35H58O7
Molecular Weight
590.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimicrobial agent-27
CAS Number1581276-60-9
PubChem CID162863461
IUPAC Name[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (2S)-2-methylbutanoate
Molecular FormulaC35H58O7
Molecular Weight590.8
XLogP5.9
Topological Polar Surface Area127
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity1100
SMILES
CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
InChI
InChI=1S/C35H58O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h10,20,22-28,36-40H,9,11-19H2,1-8H3/t20-,22-,23+,24+,25-,26-,27-,28-,31-,32-,33+,34+,35-/m0/s1
InChIKey
UTHVUHCIHWGOIA-YHLPCCDPSA-N
Chemical Structure
2D Structure
2D structure of Antimicrobial agent-27
CAS: 1581276-60-9
CID: 162863461
Formula: C35H58O7
MW: 590.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.8
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass590.41825418
Monoisotopic Mass590.41825418
Topological Polar Surface Area127 Ų
Heavy Atom Count42
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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