(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

C73H102ClN5O26 — CID 165032267

About (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]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 165032267) has the molecular formula C73H102ClN5O26 and a molecular weight of 1501.08 g/mol. Its IUPAC name is (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]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: 165032267
• Molecular Formula: C73H102ClN5O26
• Molecular Weight: 1501.08 g/mol
• Exact Mass: 1499.65
• IUPAC Name: (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: 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/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/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)/b15-13+,40-14+/t41-,42+,43-,44+,53+,54-,55+,62+,63+,64-,65+,66?,70-,72+,73-/m1/s1
• InChIKey: NLAGFNIZCXAWMG-YMTPFGDFSA-N
• XLogP: 4.78
• TPSA: 412.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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]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]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 165032267) is (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]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]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 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]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 NLAGFNIZCXAWMG-YMTPFGDFSA-N. The full InChI is InChI=1S/C73H102ClN5O26/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/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)/b15-13+,40-14+/t41-,42+,43-,44+,53+,54-,55+,62+,63+,64-,65+,66?,70-,72+,73-/m1/s1.

What are the key properties of (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]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 1501.08 g/mol, XLogP of 4.78, 29 rotatable bonds, 7 hydrogen bond donors, and 24 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]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 165032267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).