(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

C42H40O17 — CID 10724120

IUPAC(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILESCc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O
InChIInChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1
InChIKeyJQXRWMLDLWYXKW-FDOZYKMJSA-N
MW816.76 g/mol
LogP2.88
Rot. Bonds8

About (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (PubChem CID 10724120) has the molecular formula C42H40O17 and a molecular weight of 816.76 g/mol. Its IUPAC name is (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
PubChem CID10724120
Molecular FormulaC42H40O17
Molecular Weight816.76 g/mol
Exact Mass816.23
IUPAC Name(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILESCc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O
InChIInChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1
InChIKeyJQXRWMLDLWYXKW-FDOZYKMJSA-N
XLogP2.88
TPSA287.27 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.76
LogP ≤ 52.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid?
The IUPAC name of (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (CID 10724120) is (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid.
What is the SMILES notation for (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid?
The canonical SMILES for (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid is Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O.
What is the InChIKey of (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid?
The InChIKey is JQXRWMLDLWYXKW-FDOZYKMJSA-N. The full InChI is InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1.
What are the key properties of (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid?
(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid has a molecular weight of 816.76 g/mol, XLogP of 2.88, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid is sourced from PubChem (CID 10724120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).