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11-O-Siamenoside I

CAT: 0931-TN8605-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8605-01Size:10 mg
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CAS Number
1793003-50-5
Bioactivity
11-O-Siamenoside I is a natural product that can be used in related research in the field of life sciences. Its product number is TN8605.
Smiles
C[C@]12[C@]([C@@]3(C)[C@](C)(CC1=O)[C@@]([C@@H](CC[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[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O4)C(C)(C)O)C)(CC3)[H])(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[H])[H]
Molecular Formula
C54H90O24
Molecular Weight
1123.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

11-O-Siamenoside I
CAS Number1793003-50-5
PubChem CID162343281
IUPAC Name(3S,9R,13R,14S)-17-[(2R,5R)-5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Molecular FormulaC54H90O24
Molecular Weight1123.3
XLogP-1.9
Topological Polar Surface Area394
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count24
Rotatable Bond Count17
Heavy Atom Count78
Formal Charge0
Complexity2080
SMILES
C[C@H](CC[C@H](C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CC[C@@]5([C@@]4(CC(=O)[C@@]6(C5CC=C7C6CC[C@@H](C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
InChI
InChI=1S/C54H90O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23?,25?,26?,27?,28?,29?,30?,32+,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,52+,53-,54+/m1/s1
InChIKey
LHUSGDBAZGIAEJ-RVICYKDASA-N
Chemical Structure
2D Structure
2D structure of 11-O-Siamenoside I
CAS: 1793003-50-5
CID: 162343281
Formula: C54H90O24
MW: 1123.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1123.3
XLogP3-1.9
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count24
Rotatable Bond Count17
Exact Mass1122.58220373
Monoisotopic Mass1122.58220373
Topological Polar Surface Area394 Ų
Heavy Atom Count78
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count23
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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