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Darcanolide

CAT: 0013-GTR19199334-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199334-02Size:100 mg
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Description
Darcanolide
CAS Number
33909-56-7
Smiles
COC1CC (C) OC (OC2C (C) CC (C) (O) C (=O) C (C) C (OC (C) =O) C (C) C (OC (=O) C (C) C (O) C2C) C (C) C (C) O) C1O
Molecular Formula
C32H56O12
Molecular Weight
632.788
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Darcanolide

structure

CAS Number33909-56-7
PubChem CID122361356
IUPAC Name[(2R,3S,4S,5R,7S,9S,11S,12S,13R)-7,12-dihydroxy-2-[(2S,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
Molecular FormulaC32H56O12
Molecular Weight632.8
XLogP2.8
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity975
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2[C@H](C[C@](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O)C)[C@@H](C)[C@@H](C)O)C)OC(=O)C)C)(C)O)C)O)OC
InChI
InChI=1S/C32H56O12/c1-14-13-32(10,39)29(37)20(7)28(42-22(9)34)19(6)27(16(3)21(8)33)43-30(38)18(5)24(35)17(4)26(14)44-31-25(36)23(40-11)12-15(2)41-31/h14-21,23-28,31,33,35-36,39H,12-13H2,1-11H3/t14-,15+,16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28-,31-,32-/m0/s1
InChIKey
JJFUPGPVLFUWIV-JRFITOMFSA-N
Chemical Structure
2D Structure
2D structure of Darcanolide
CAS: 33909-56-7
CID: 122361356
Formula: C32H56O12
MW: 632.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.8
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass632.37717722
Monoisotopic Mass632.37717722
Topological Polar Surface Area178 Ų
Heavy Atom Count44
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-122511Darcanolide

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