(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H35N3O18S — CID 138578191

IUPAC(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C28H35N3O18S/c1-14(32)47-12-15-2-3-16(48-28-24(38)22(36)23(37)25(49-28)27(40)41)10-18(15)46-9-8-45-7-6-29-26(39)17(13-50(42,43)44)30-19(33)11-31-20(34)4-5-21(31)35/h2-5,10,17,22-25,28,36-38H,6-9,11-13H2,1H3,(H,29,39)(H,30,33)(H,40,41)(H,42,43,44)/t17?,22-,23-,24+,25-,28+/m0/s1
InChIKeyHZDWFNONGGEEIP-ARIRNUEQSA-N
MW733.66 g/mol
LogP-4.17
Rot. Bonds18

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138578191) has the molecular formula C28H35N3O18S and a molecular weight of 733.66 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138578191
Molecular FormulaC28H35N3O18S
Molecular Weight733.66 g/mol
Exact Mass733.16
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C28H35N3O18S/c1-14(32)47-12-15-2-3-16(48-28-24(38)22(36)23(37)25(49-28)27(40)41)10-18(15)46-9-8-45-7-6-29-26(39)17(13-50(42,43)44)30-19(33)11-31-20(34)4-5-21(31)35/h2-5,10,17,22-25,28,36-38H,6-9,11-13H2,1H3,(H,29,39)(H,30,33)(H,40,41)(H,42,43,44)/t17?,22-,23-,24+,25-,28+/m0/s1
InChIKeyHZDWFNONGGEEIP-ARIRNUEQSA-N
XLogP-4.17
TPSA311.16 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.66
LogP ≤ 5-4.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138578191) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HZDWFNONGGEEIP-ARIRNUEQSA-N. The full InChI is InChI=1S/C28H35N3O18S/c1-14(32)47-12-15-2-3-16(48-28-24(38)22(36)23(37)25(49-28)27(40)41)10-18(15)46-9-8-45-7-6-29-26(39)17(13-50(42,43)44)30-19(33)11-31-20(34)4-5-21(31)35/h2-5,10,17,22-25,28,36-38H,6-9,11-13H2,1H3,(H,29,39)(H,30,33)(H,40,41)(H,42,43,44)/t17?,22-,23-,24+,25-,28+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 733.66 g/mol, XLogP of -4.17, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138578191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).