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Sarcandrolide D

CAT: 0926-HYB18503-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-HYB18503-02Size:10 mg
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CAS Number
1207185-03-2
MDL Number
MFCD28100706
Smiles
CC=C (C) C (=O) OCC1 (C2CC2C3 (C1CC4=C (C (=O) OC45C3CC6 (C7CC7C8 (C6=C5C9=C (C (=O) OC9 (C8O) O) C) C) O) COC (=O) C) C) O
Molecular Formula
C37H42O12
Molecular Weight
678.7 g/mol
Controlled
No

Chemical Information

Sarcandrolide D

Sarcandrolide D has been reported in Sarcandra glabra with data available.

CAS Number1207185-03-2
PubChem CID44627383
IUPAC Name[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate
Molecular FormulaC37H42O12
Molecular Weight678.7
XLogP-0.4
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1850
SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)COC(=O)C)C)O
InChI
InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32+,33+,34+,35+,36+,37+/m1/s1
InChIKey
FYTGVSJFROTUKO-FFTXOPGASA-N
Chemical Structure
2D Structure
2D structure of Sarcandrolide D
CAS: 1207185-03-2
CID: 44627383
Formula: C37H42O12
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
XLogP3-0.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass678.26762677
Monoisotopic Mass678.26762677
Topological Polar Surface Area186 Ų
Heavy Atom Count49
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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