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Chemistry

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Also known as: Chembl390537

Molecular Formula

C₄₆H₇₄O₂₀S

Molecular Weight

979.1 g/mol

InChI Key

SKFWOYHZBNAJGA-DKZUISOASA-N

[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1R,2R,5R,7S,10R,11R,14S,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid is a natural product found in Bacopa monnieri with data available.

1 2D Structure

Bacopa Monnieri

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2R,5R,7S,10R,11R,14S,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

2.1.2 InChI

InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,42+,43-,44+,45-,46-/m1/s1

2.1.3 InChI Key

SKFWOYHZBNAJGA-DKZUISOASA-N

2.1.4 Canonical SMILES

CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C

2.1.5 Isomeric SMILES

CC(=C[C@@H]1CO[C@]23C[C@@]4(CO2)[C@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl390537

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₇₄O₂₀S
Molecular Weight	979.1 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	11
Exact Mass	978.44941592 g/mol
Monoisotopic Mass	978.44941592 g/mol
Topological Polar Surface Area	308 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1970
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1