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Sarasinoside C1

CAT: 0804-HY-N7234Size: 1 EachDry Ice: NoHazardous: No
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Description
Sarasinoside C1 is a 30-norlanostane saponin isolated from the sea sponge Melophlus sarasinorum collected from Kimbe Bay, Papua New Guinea. Sarasinoside C1 has potential roles in marine ecology and pharmacological applications[1].
CAS Number
114066-51-2
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/sarasinoside-c1.html
Smiles
C[C@]12[C@]([H])(C(C)([C@H](CC2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@H](C4)NC(C)=O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)NC(C)=O)C)CCC7=C1CC[C@]8([C@]7(CC[C@@]8([C@]([H])(C)CC(/C=C(C)\C)=O)[H])[H])C
Molecular Formula
C56H90N2O19
Molecular Weight
1095.32
References & Citations
[1]Additional Sarasinosides from the Marine Sponge Melophlus sarasinorum Collected from the Bismarck Sea
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Sarasinoside C1

isolated from Palauan marine sponge Asteropus sarasinosum; structure given in first source

CAS Number114066-51-2
PubChem CID14019734
IUPAC NameN-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular FormulaC55H88N2O20
Molecular Weight1097.3
XLogP0.2
Topological Polar Surface Area331
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count77
Formal Charge0
Complexity2160
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)NC(=O)C)C)C
InChI
InChI=1S/C55H88N2O20/c1-24(2)18-28(61)19-25(3)30-11-12-31-29-10-13-37-53(6,7)38(15-17-55(37,9)32(29)14-16-54(30,31)8)76-52-48(44(66)36(23-72-52)75-49-39(56-26(4)59)45(67)42(64)34(20-58)73-49)77-50-40(57-27(5)60)46(68)43(65)35(74-50)22-71-51-47(69)41(63)33(62)21-70-51/h18,25,30-31,33-52,58,62-69H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,30-,31+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1
InChIKey
WQPAMXVSIZMQQI-MIKXQZHOSA-N
Chemical Structure
2D Structure
2D structure of Sarasinoside C1
CAS: 114066-51-2
CID: 14019734
Formula: C55H88N2O20
MW: 1097.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1097.3
XLogP30.2
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass1096.59304320
Monoisotopic Mass1096.59304320
Topological Polar Surface Area331 Ų
Heavy Atom Count77
Formal Charge0
Complexity2160
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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