(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane

C88H133N9O44 — CID 159315188

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane (PubChem CID 159315188) has the molecular formula C88H133N9O44 and a molecular weight of 2021.05 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
• PubChem CID: 159315188
• Molecular Formula: C88H133N9O44
• Molecular Weight: 2021.05 g/mol
• Exact Mass: 2019.84
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
• SMILES: C.C.C.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCC(=O)ON2C(=O)CCC2=O)c1.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(C)=O)c1
• InChI: InChI=1S/C39H62N4O18.C28H35N3O16.C18H24N2O10.3CH4/c1-25(44)28(40)5-3-4-11-41-31(46)9-13-54-15-17-56-19-21-58-22-20-57-18-16-55-14-10-32(47)42-12-8-33(48)43-29-23-27(24-59-26(2)45)6-7-30(29)60-39-36(51)34(49)35(50)37(61-39)38(52)53;1-14(32)44-13-15-2-3-17(45-28-25(40)23(38)24(39)26(46-28)27(41)42)16(12-15)30-19(34)6-9-29-18(33)7-10-43-11-8-22(37)47-31-20(35)4-5-21(31)36;1-8(21)28-7-9-2-3-11(10(6-9)20-12(22)4-5-19)29-18-15(25)13(23)14(24)16(30-18)17(26)27;;;/h6-7,23,28,34-37,39,49-51H,3-5,8-22,24,40H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,52,53);2-3,12,23-26,28,38-40H,4-11,13H2,1H3,(H,29,33)(H,30,34)(H,41,42);2-3,6,13-16,18,23-25H,4-5,7,19H2,1H3,(H,20,22)(H,26,27);3*1H4/t28-,34-,35-,36+,37-,39+;23-,24-,25+,26-,28+;13-,14-,15+,16-,18+;;;/m000.../s1
• InChIKey: LDAWQAZDXNPGLF-ZIORROCWSA-N
• XLogP: -3.38
• TPSA: 791.02 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 57
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.05
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane (CID 159315188) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane is C.C.C.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCC(=O)ON2C(=O)CCC2=O)c1.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(C)=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?

The InChIKey is LDAWQAZDXNPGLF-ZIORROCWSA-N. The full InChI is InChI=1S/C39H62N4O18.C28H35N3O16.C18H24N2O10.3CH4/c1-25(44)28(40)5-3-4-11-41-31(46)9-13-54-15-17-56-19-21-58-22-20-57-18-16-55-14-10-32(47)42-12-8-33(48)43-29-23-27(24-59-26(2)45)6-7-30(29)60-39-36(51)34(49)35(50)37(61-39)38(52)53;1-14(32)44-13-15-2-3-17(45-28-25(40)23(38)24(39)26(46-28)27(41)42)16(12-15)30-19(34)6-9-29-18(33)7-10-43-11-8-22(37)47-31-20(35)4-5-21(31)36;1-8(21)28-7-9-2-3-11(10(6-9)20-12(22)4-5-19)29-18-15(25)13(23)14(24)16(30-18)17(26)27;;;/h6-7,23,28,34-37,39,49-51H,3-5,8-22,24,40H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,52,53);2-3,12,23-26,28,38-40H,4-11,13H2,1H3,(H,29,33)(H,30,34)(H,41,42);2-3,6,13-16,18,23-25H,4-5,7,19H2,1H3,(H,20,22)(H,26,27);3*1H4/t28-,34-,35-,36+,37-,39+;23-,24-,25+,26-,28+;13-,14-,15+,16-,18+;;;/m000.../s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane has a molecular weight of 2021.05 g/mol, XLogP of -3.38, 57 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane is sourced from PubChem (CID 159315188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).