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Damulin A

CAT: 0127-BUP23908-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23908-02Size:5 mg
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CAS Number
1202868-74-3
MDL Number
MFCD30533400
Purity
≥98%
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) (C (C) (C) [C@@H] (O[C@H]4[C@H] (O[C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O4) [C@H] (O) C3) [H]) (C[C@@H] (O) [C@]6 ([C@@]2 (C) CC[C@@H]6C (=CCC=C (C) C) C) [H]) [H]

Chemical Information

damulin A
CAS Number1202868-74-3
PubChem CID57393857
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC42H70O13
Molecular Weight783.0
XLogP4.4
Topological Polar Surface Area219
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count55
Formal Charge0
Complexity1420
SMILES
CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)C
InChI
InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10-11,22-38,43-51H,9,12-19H2,1-8H3/b21-11+/t22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-/m1/s1
InChIKey
BMSPHMYCTYOUPF-SNVBIOCGSA-N
Chemical Structure
2D Structure
2D structure of damulin A
CAS: 1202868-74-3
CID: 57393857
Formula: C42H70O13
MW: 783.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight783.0
XLogP34.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass782.48164228
Monoisotopic Mass782.48164228
Topological Polar Surface Area219 Ų
Heavy Atom Count55
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-16941-01Damulin A
CYB86875-01Damulin B

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