(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide

C58H84N4O30 — CID 160641282

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide (PubChem CID 160641282) has the molecular formula C58H84N4O30 and a molecular weight of 1317.31 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide
• PubChem CID: 160641282
• Molecular Formula: C58H84N4O30
• Molecular Weight: 1317.31 g/mol
• Exact Mass: 1316.52
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide
• SMILES: CC(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)CCCOCCOCC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CCCOCCOCCON)c1.O=C=O
• InChI: InChI=1S/C57H84N4O28.CO2/c1-34(62)83-29-36-10-12-44(87-56-51(72)48(69)43(66)31-85-56)38(27-36)41(64)8-5-16-78-21-23-82-33-47(68)61-40(42(65)9-6-17-77-19-20-80-25-26-86-58)7-3-4-14-59-46(67)32-81-24-22-79-18-15-60-54(74)39-28-37(30-84-35(2)63)11-13-45(39)88-57-52(73)49(70)50(71)53(89-57)55(75)76;2-1-3/h10-13,27-28,40,43,48-53,56-57,66,69-73H,3-9,14-26,29-33,58H2,1-2H3,(H,59,67)(H,60,74)(H,61,68)(H,75,76);/t40-,43+,48-,49-,50-,51+,52+,53-,56-,57+;/m0./s1
• InChIKey: RJFAXACEWLUCNH-HNKCEQPBSA-N
• XLogP: -3.18
• TPSA: 494.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.31
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide (CID 160641282) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide is CC(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)CCCOCCOCC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CCCOCCOCCON)c1.O=C=O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The InChIKey is RJFAXACEWLUCNH-HNKCEQPBSA-N. The full InChI is InChI=1S/C57H84N4O28.CO2/c1-34(62)83-29-36-10-12-44(87-56-51(72)48(69)43(66)31-85-56)38(27-36)41(64)8-5-16-78-21-23-82-33-47(68)61-40(42(65)9-6-17-77-19-20-80-25-26-86-58)7-3-4-14-59-46(67)32-81-24-22-79-18-15-60-54(74)39-28-37(30-84-35(2)63)11-13-45(39)88-57-52(73)49(70)50(71)53(89-57)55(75)76;2-1-3/h10-13,27-28,40,43,48-53,56-57,66,69-73H,3-9,14-26,29-33,58H2,1-2H3,(H,59,67)(H,60,74)(H,61,68)(H,75,76);/t40-,43+,48-,49-,50-,51+,52+,53-,56-,57+;/m0./s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide has a molecular weight of 1317.31 g/mol, XLogP of -3.18, 45 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide is sourced from PubChem (CID 160641282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).