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2 Analytical Methods

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2 Analytical Methods

Synopsis

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Also known as: 8047-15-2, Nsc 104795, Brn 0078682, Olean-29-al, 13,28-epoxy-3-((o-beta-d-glucopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-(beta-d-glucopyranosyl-(1-2))-alpha-l-arabinopyranosyl)oxy)-16-hydroxy-, (3-beta,16-alpha,20-beta)-, Oleanan-29-al, 13,28-epoxy-3-((o-beta-d-glucopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-(beta-d-glucopyranosyl-(1-2))-alpha-l-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-, 4-18-00-01515 (beilstein handbook reference)

Molecular Formula

C₅₈H₉₄O₂₇

Molecular Weight

1223.3 g/mol

InChI Key

MAEBCGDGGATMSC-OSHGGGOQSA-N

A type of glycoside widely distributed in plants. Each consists of a sapogenin as the aglycone moiety, and a sugar. The sapogenin may be a steroid or a triterpene and the sugar may be glucose, galactose, a pentose, or a methylpentose.

1 2D Structure

Cyclamin (Saponin)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

2.1.2 InChI

InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29?,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,53-,54+,55-,56+,57?,58?/m1/s1

2.1.3 InChI Key

MAEBCGDGGATMSC-OSHGGGOQSA-N

2.1.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C

2.1.5 Isomeric SMILES

C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Saponins

2.2.2 Depositor-Supplied Synonyms

1. 8047-15-2

2. Nsc 104795

3. Brn 0078682

4. Olean-29-al, 13,28-epoxy-3-((o-beta-d-glucopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-(beta-d-glucopyranosyl-(1-2))-alpha-l-arabinopyranosyl)oxy)-16-hydroxy-, (3-beta,16-alpha,20-beta)-

5. Oleanan-29-al, 13,28-epoxy-3-((o-beta-d-glucopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-(beta-d-glucopyranosyl-(1-2))-alpha-l-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-

6. 4-18-00-01515 (beilstein Handbook Reference)

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₅₈H₉₄O₂₇
Molecular Weight	1223.3 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	14
Exact Mass	1222.59824772 g/mol
Monoisotopic Mass	1222.59824772 g/mol
Topological Polar Surface Area	422 Å²
Heavy Atom Count	85
Formal Charge	0
Complexity	2340
Isotope Atom Count	0
Defined Atom Stereocenter Count	31
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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