[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

C89H121Cl2N9O24S3 — CID 165064801

About [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (PubChem CID 165064801) has the molecular formula C89H121Cl2N9O24S3 and a molecular weight of 1868.09 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
• PubChem CID: 165064801
• Molecular Formula: C89H121Cl2N9O24S3
• Molecular Weight: 1868.09 g/mol
• Exact Mass: 1865.71
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
• SMILES: CNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(C=O)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)C4O[C@]43C)C2=O)CC1.CNC(=O)CCC(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C=O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C48H64ClN5O13S.C41H57ClN4O11S2/c1-26-10-9-11-36(64-8)48(63)23-34(65-46(62)51-48)27(2)42-47(4,67-42)37(22-39(57)53(7)33-20-30(18-26)19-32(25-55)41(33)49)66-45(61)28(3)52(6)38(56)16-17-68-35-21-40(58)54(44(35)60)24-29-12-14-31(15-13-29)43(59)50-5;1-23-11-10-12-31(54-9)41(53)21-30(55-39(52)44-41)25(3)37-40(5,57-37)32(20-35(50)46(8)29-19-27(17-23)18-28(22-47)36(29)42)56-38(51)26(4)45(7)34(49)15-16-58-59-24(2)13-14-33(48)43-6/h9-11,19-20,25,27-29,31,34-37,42,63H,12-18,21-24H2,1-8H3,(H,50,59)(H,51,62);10-12,18-19,22,24-26,30-32,37,53H,13-17,20-21H2,1-9H3,(H,43,48)(H,44,52)/b11-9+,26-10+;12-10+,23-11+/t27-,28+,29?,31?,34+,35?,36-,37+,42?,47+,48+;24?,25-,26+,30+,31-,32+,37?,40+,41+/m11/s1
• InChIKey: RUDKXCNSAMVRDU-NTVFJJNCSA-N
• XLogP: 9.13
• TPSA: 424.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.09
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (CID 165064801) is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is CNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(C=O)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)C4O[C@]43C)C2=O)CC1.CNC(=O)CCC(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C=O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The InChIKey is RUDKXCNSAMVRDU-NTVFJJNCSA-N. The full InChI is InChI=1S/C48H64ClN5O13S.C41H57ClN4O11S2/c1-26-10-9-11-36(64-8)48(63)23-34(65-46(62)51-48)27(2)42-47(4,67-42)37(22-39(57)53(7)33-20-30(18-26)19-32(25-55)41(33)49)66-45(61)28(3)52(6)38(56)16-17-68-35-21-40(58)54(44(35)60)24-29-12-14-31(15-13-29)43(59)50-5;1-23-11-10-12-31(54-9)41(53)21-30(55-39(52)44-41)25(3)37-40(5,57-37)32(20-35(50)46(8)29-19-27(17-23)18-28(22-47)36(29)42)56-38(51)26(4)45(7)34(49)15-16-58-59-24(2)13-14-33(48)43-6/h9-11,19-20,25,27-29,31,34-37,42,63H,12-18,21-24H2,1-8H3,(H,50,59)(H,51,62);10-12,18-19,22,24-26,30-32,37,53H,13-17,20-21H2,1-9H3,(H,43,48)(H,44,52)/b11-9+,26-10+;12-10+,23-11+/t27-,28+,29?,31?,34+,35?,36-,37+,42?,47+,48+;24?,25-,26+,30+,31-,32+,37?,40+,41+/m11/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate has a molecular weight of 1868.09 g/mol, XLogP of 9.13, 25 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 165064801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).