(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C109H157ClN8O41 — CID 165032265

About (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165032265) has the molecular formula C109H157ClN8O41 and a molecular weight of 2270.92 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165032265
• Molecular Formula: C109H157ClN8O41
• Molecular Weight: 2270.92 g/mol
• Exact Mass: 2269.01
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](C)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N2CCC(NCCOCCOCCC(=O)O)CC2)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3)CC1)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C73H102ClN5O26.C36H55N3O15/c1-39(2)42(5)50(80)31-41(4)67(90)75-48-17-16-45(33-51(48)102-70-64(89)62(87)63(88)65(104-70)68(91)92)38-100-71(94)78-23-20-47(21-24-78)79(25-27-99-29-28-98-26-22-59(84)85)57(82)19-18-56(81)76(9)44(7)69(93)103-55-35-58(83)77(10)49-32-46(34-52(96-11)61(49)74)30-40(3)14-13-15-54(97-12)73(95)36-53(101-60(86)37-73)43(6)66-72(55,8)105-66;1-20(2)22(4)26(40)17-21(3)33(46)38-25-6-5-23(18-27(25)53-35-31(45)29(43)30(44)32(54-35)34(47)48)19-52-36(49)39-11-7-24(8-12-39)37-10-14-51-16-15-50-13-9-28(41)42/h13-17,32-34,39,41-44,47,53-55,62-66,70,87-89,95H,18-31,35-38H2,1-12H3,(H,75,90)(H,84,85)(H,91,92);5-6,18,20-22,24,29-32,35,37,43-45H,7-17,19H2,1-4H3,(H,38,46)(H,41,42)(H,47,48)/b15-13+,40-14+;/t41-,42+,43-,44+,53+,54-,55+,62+,63+,64-,65+,66?,70-,72+,73-;21-,22+,29+,30+,31-,32+,35-/m11/s1
• InChIKey: MVPCICQNTIQCSX-KPGOGNGESA-N
• XLogP: 5.76
• TPSA: 672.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 50
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.92
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165032265) is (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](C)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)N2CCC(NCCOCCOCCC(=O)O)CC2)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3)CC1)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MVPCICQNTIQCSX-KPGOGNGESA-N. The full InChI is InChI=1S/C73H102ClN5O26.C36H55N3O15/c1-39(2)42(5)50(80)31-41(4)67(90)75-48-17-16-45(33-51(48)102-70-64(89)62(87)63(88)65(104-70)68(91)92)38-100-71(94)78-23-20-47(21-24-78)79(25-27-99-29-28-98-26-22-59(84)85)57(82)19-18-56(81)76(9)44(7)69(93)103-55-35-58(83)77(10)49-32-46(34-52(96-11)61(49)74)30-40(3)14-13-15-54(97-12)73(95)36-53(101-60(86)37-73)43(6)66-72(55,8)105-66;1-20(2)22(4)26(40)17-21(3)33(46)38-25-6-5-23(18-27(25)53-35-31(45)29(43)30(44)32(54-35)34(47)48)19-52-36(49)39-11-7-24(8-12-39)37-10-14-51-16-15-50-13-9-28(41)42/h13-17,32-34,39,41-44,47,53-55,62-66,70,87-89,95H,18-31,35-38H2,1-12H3,(H,75,90)(H,84,85)(H,91,92);5-6,18,20-22,24,29-32,35,37,43-45H,7-17,19H2,1-4H3,(H,38,46)(H,41,42)(H,47,48)/b15-13+,40-14+;/t41-,42+,43-,44+,53+,54-,55+,62+,63+,64-,65+,66?,70-,72+,73-;21-,22+,29+,30+,31-,32+,35-/m11/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2270.92 g/mol, XLogP of 5.76, 50 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[5-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[4-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoyl]amino]piperidine-1-carbonyl]oxymethyl]-2-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165032265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).