[(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate

C66H91ClN14O24S4 — CID 152983606

About [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 152983606) has the molecular formula C66H91ClN14O24S4 and a molecular weight of 1628.25 g/mol. Its IUPAC name is [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 152983606
• Molecular Formula: C66H91ClN14O24S4
• Molecular Weight: 1628.25 g/mol
• Exact Mass: 1626.49
• IUPAC Name: [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@H](COC=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](COC=O)CC(=O)CCn1cc(CCCC(=O)Nc3nnc(S(=O)(=O)ON)s3)nn1)OC=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C66H91ClN14O24S4/c1-37-12-9-15-50(98-8)66(94)28-49(102-56(90)29-66)38(2)58-65(4,104-58)51(27-55(89)80(6)46-23-40(22-37)24-48(97-7)57(46)67)103-61(93)39(3)79(5)54(88)18-21-106-107-33-53(101-36-84)74-60(92)42(32-100-35-83)26-47(86)45(14-11-19-71-62(68)69)72-59(91)41(31-99-34-82)25-44(85)17-20-81-30-43(75-78-81)13-10-16-52(87)73-63-76-77-64(108-63)109(95,96)105-70/h9,12,15,23-24,30,34-36,38-39,41-42,45,49-51,53,58,94H,10-11,13-14,16-22,25-29,31-33,70H2,1-8H3,(H,72,91)(H,74,92)(H4,68,69,71)(H,73,76,87)/b15-9+,37-12+/t38-,39+,41+,42+,45+,49+,50-,51+,53-,58+,65-,66-/m1/s1
• InChIKey: UUWFLJYRYWOLGD-KMMOZEHESA-N
• XLogP: 1.26
• TPSA: 535.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.25
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate (CID 152983606) is [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@H](COC=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](COC=O)CC(=O)CCn1cc(CCCC(=O)Nc3nnc(S(=O)(=O)ON)s3)nn1)OC=O)[C@@]1(C)O[C@H]1[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 [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is UUWFLJYRYWOLGD-KMMOZEHESA-N. The full InChI is InChI=1S/C66H91ClN14O24S4/c1-37-12-9-15-50(98-8)66(94)28-49(102-56(90)29-66)38(2)58-65(4,104-58)51(27-55(89)80(6)46-23-40(22-37)24-48(97-7)57(46)67)103-61(93)39(3)79(5)54(88)18-21-106-107-33-53(101-36-84)74-60(92)42(32-100-35-83)26-47(86)45(14-11-19-71-62(68)69)72-59(91)41(31-99-34-82)25-44(85)17-20-81-30-43(75-78-81)13-10-16-52(87)73-63-76-77-64(108-63)109(95,96)105-70/h9,12,15,23-24,30,34-36,38-39,41-42,45,49-51,53,58,94H,10-11,13-14,16-22,25-29,31-33,70H2,1-8H3,(H,72,91)(H,74,92)(H4,68,69,71)(H,73,76,87)/b15-9+,37-12+/t38-,39+,41+,42+,45+,49+,50-,51+,53-,58+,65-,66-/m1/s1.

What are the key properties of [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1628.25 g/mol, XLogP of 1.26, 42 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,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] (2S)-2-[3-[[(2R)-2-[[(2S,5S)-5-[[(2S)-6-[4-[4-[(5-aminooxysulfonyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-2-(formyloxymethyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(formyloxymethyl)-4-oxooctanoyl]amino]-2-formyloxyethyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 152983606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).