(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H81N5O27 — CID 160570226

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 160570226) has the molecular formula C56H81N5O27 and a molecular weight of 1256.27 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 160570226
• Molecular Formula: C56H81N5O27
• Molecular Weight: 1256.27 g/mol
• Exact Mass: 1255.51
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 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)C[C@@H](C)C(=O)NCCON)c1
• InChI: InChI=1S/C56H81N5O27/c1-31(52(74)59-15-18-85-57)23-40(65)38(61-45(68)30-81-21-19-78-16-6-8-39(64)36-24-34(26-82-32(2)62)9-11-42(36)86-55-49(72)46(69)41(66)28-84-55)7-4-5-13-58-44(67)29-80-22-20-79-17-14-60-53(75)37-25-35(27-83-33(3)63)10-12-43(37)87-56-50(73)47(70)48(71)51(88-56)54(76)77/h9-12,24-25,31,38,41,46-51,55-56,66,69-73H,4-8,13-23,26-30,57H2,1-3H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,76,77)/t31-,38+,41-,46+,47+,48+,49-,50-,51+,55+,56-/m1/s1
• InChIKey: GTZPLVHHQDTRDE-POBSKXFVSA-N
• XLogP: -3.27
• TPSA: 470.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.27
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 160570226) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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)C[C@@H](C)C(=O)NCCON)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GTZPLVHHQDTRDE-POBSKXFVSA-N. The full InChI is InChI=1S/C56H81N5O27/c1-31(52(74)59-15-18-85-57)23-40(65)38(61-45(68)30-81-21-19-78-16-6-8-39(64)36-24-34(26-82-32(2)62)9-11-42(36)86-55-49(72)46(69)41(66)28-84-55)7-4-5-13-58-44(67)29-80-22-20-79-17-14-60-53(75)37-25-35(27-83-33(3)63)10-12-43(37)87-56-50(73)47(70)48(71)51(88-56)54(76)77/h9-12,24-25,31,38,41,46-51,55-56,66,69-73H,4-8,13-23,26-30,57H2,1-3H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,76,77)/t31-,38+,41-,46+,47+,48+,49-,50-,51+,55+,56-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1256.27 g/mol, XLogP of -3.27, 41 rotatable bonds, 12 hydrogen bond donors, and 27 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,8R)-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-aminooxyethylamino)-8-methyl-6,9-dioxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160570226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).