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Septemloside D

CAT: 0013-GTR19243011-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243011-01Size:10 mg
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Description
Septemloside D is a natural product for life science research. It is utilized in both in vitro and in vivo studies, particularly in pharmacological research investigating bioactive natural compounds.
CAS Number
1588441-61-5
Smiles
C (O[C@H]1[C@H] (O[C@H]2[C@H] (O) [C@@H] (O) [C@@H] (O) CO2) [C@@H] (O) [C@H] (O) [C@@H] (CO[C@@H]3O[C@H] (CO) [C@@H] (O[C@H]4[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O4) [C@H] (O) [C@H]3O) O1) (=O) [C@]56[C@] (C=7[C@@] (C) (CC5) [C@@]8 (C) [C@] (CC7) ([C@]9 (C) [C@@] (CC8) ([C@@] (CO) (C) [C@@H] (O[C@H]%10[C@H] (O[C@H]%11[C@H] (O) [C@H] (O[C@H]%12[C@H] (O) [C@@H] (O) [C@H] (O[C@H]%13[C@H] (O) [C@@H] (O) [C@H] (O) CO%13) CO%12) [C@@H] (O) [C@H] (C) O%11) [C@@H] (O) [C@@H] (O) CO%10) CC9) [H]) [H]) (CC (C) (C) CC6) [H]
Molecular Formula
C74H120O38
Molecular Weight
1617.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Septemloside D
CAS Number1588441-61-5
PubChem CID102222062
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC74H120O38
Molecular Weight1617.7
XLogP-6.5
Topological Polar Surface Area590
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count38
Rotatable Bond Count20
Heavy Atom Count112
Formal Charge0
Complexity3200
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)CO)O)O)O
InChI
InChI=1S/C74H120O38/c1-27-40(80)47(87)53(93)64(102-27)108-56-34(20-75)104-61(54(94)49(56)89)100-24-35-45(85)48(88)59(110-62-51(91)43(83)32(78)22-98-62)67(106-35)112-68(96)74-17-15-69(3,4)19-30(74)29-9-10-38-70(5)13-12-39(71(6,26-76)37(70)11-14-73(38,8)72(29,7)16-18-74)107-66-58(44(84)33(79)23-99-66)111-65-55(95)57(41(81)28(2)103-65)109-63-52(92)46(86)36(25-101-63)105-60-50(90)42(82)31(77)21-97-60/h9,27-28,30-67,75-95H,10-26H2,1-8H3/t27-,28-,30-,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61+,62-,63-,64-,65-,66-,67-,70-,71-,72+,73+,74-/m0/s1
InChIKey
MOSCYXNIVWAITA-DYTWDTMOSA-N
Chemical Structure
2D Structure
2D structure of Septemloside D
CAS: 1588441-61-5
CID: 102222062
Formula: C74H120O38
MW: 1617.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1617.7
XLogP3-6.5
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count38
Rotatable Bond Count20
Exact Mass1616.7457594
Monoisotopic Mass1616.7457594
Topological Polar Surface Area590 Ų
Heavy Atom Count112
Formal Charge0
Complexity3200
Isotope Atom Count0
Defined Atom Stereocenter Count45
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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