(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid

C23H43NO10S2 — CID 89016279

IUPAC(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)O)OS)NC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC)OS
InChIInChI=1S/C23H43NO10S2/c1-5-12(3)16(7-14(33-35)10-20(27)28)24-19(26)9-15(34-36)8-17(13(4)6-2)31-23-22(30)21(29)18(11-25)32-23/h12-18,21-23,25,29-30,35-36H,5-11H2,1-4H3,(H,24,26)(H,27,28)/t12-,13-,14-,15-,16-,17-,18-,21?,22?,23+/m0/s1
InChIKeyFCIJNFNYVNFEBI-HJWFVOMESA-N
MW557.73 g/mol
LogP1.49
Rot. Bonds18

About (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid

(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid (PubChem CID 89016279) has the molecular formula C23H43NO10S2 and a molecular weight of 557.73 g/mol. Its IUPAC name is (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid.

Molecular Properties

Compound Name(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid
PubChem CID89016279
Molecular FormulaC23H43NO10S2
Molecular Weight557.73 g/mol
Exact Mass557.23
IUPAC Name(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)O)OS)NC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC)OS
InChIInChI=1S/C23H43NO10S2/c1-5-12(3)16(7-14(33-35)10-20(27)28)24-19(26)9-15(34-36)8-17(13(4)6-2)31-23-22(30)21(29)18(11-25)32-23/h12-18,21-23,25,29-30,35-36H,5-11H2,1-4H3,(H,24,26)(H,27,28)/t12-,13-,14-,15-,16-,17-,18-,21?,22?,23+/m0/s1
InChIKeyFCIJNFNYVNFEBI-HJWFVOMESA-N
XLogP1.49
TPSA164.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid?
The IUPAC name of (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid (CID 89016279) is (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid.
What is the SMILES notation for (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid?
The canonical SMILES for (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid is CC[C@H](C)[C@H](C[C@@H](CC(=O)O)OS)NC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC)OS.
What is the InChIKey of (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid?
The InChIKey is FCIJNFNYVNFEBI-HJWFVOMESA-N. The full InChI is InChI=1S/C23H43NO10S2/c1-5-12(3)16(7-14(33-35)10-20(27)28)24-19(26)9-15(34-36)8-17(13(4)6-2)31-23-22(30)21(29)18(11-25)32-23/h12-18,21-23,25,29-30,35-36H,5-11H2,1-4H3,(H,24,26)(H,27,28)/t12-,13-,14-,15-,16-,17-,18-,21?,22?,23+/m0/s1.
What are the key properties of (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid?
(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid has a molecular weight of 557.73 g/mol, XLogP of 1.49, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid is sourced from PubChem (CID 89016279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).