[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen

C119H180Cl3N9O30S3 — CID 158933062

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen (PubChem CID 158933062) has the molecular formula C119H180Cl3N9O30S3 and a molecular weight of 2419.34 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen
• PubChem CID: 158933062
• Molecular Formula: C119H180Cl3N9O30S3
• Molecular Weight: 2419.34 g/mol
• Exact Mass: 2416.11
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen
• SMILES: C.C.C.C=S.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.[H][H]
• InChI: InChI=1S/2C39H56ClN3O10S.C37H52ClN3O10.CH2S.3CH4.H2/c2*1-22(2)54-15-11-14-32(45)42(7)25(5)36(47)52-31-19-33(46)43(8)28-18-26(17-27(21-44)34(28)40)16-23(3)12-10-13-30(50-9)39(49)20-29(51-37(48)41-39)24(4)35-38(31,6)53-35;1-20(2)13-30(43)40(7)23(5)34(45)50-29-17-31(44)41(8)26-16-24(15-25(19-42)32(26)38)14-21(3)11-10-12-28(48-9)37(47)18-27(49-35(46)39-37)22(4)33-36(29,6)51-33;1-2;;;;/h2*10,12-13,17-18,22,24-25,29-31,35,44,49H,11,14-16,19-21H2,1-9H3,(H,41,48);10-12,15-16,20,22-23,27-29,33,42,47H,13-14,17-19H2,1-9H3,(H,39,46);1H2;3*1H4;1H/b2*13-10+,23-12+;12-10+,21-11+;;;;;/t2*24-,25+,29+,30-,31+,35+,38+,39+;22-,23+,27+,28-,29+,33+,36+,37+;;;;;/m111...../s1
• InChIKey: JJHRKMXXFYPURV-JGUAZPLDSA-N
• XLogP: 16.65
• TPSA: 502.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2419.34
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen (CID 158933062) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen is C.C.C.C=S.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.[H][H].

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen?

The InChIKey is JJHRKMXXFYPURV-JGUAZPLDSA-N. The full InChI is InChI=1S/2C39H56ClN3O10S.C37H52ClN3O10.CH2S.3CH4.H2/c2*1-22(2)54-15-11-14-32(45)42(7)25(5)36(47)52-31-19-33(46)43(8)28-18-26(17-27(21-44)34(28)40)16-23(3)12-10-13-30(50-9)39(49)20-29(51-37(48)41-39)24(4)35-38(31,6)53-35;1-20(2)13-30(43)40(7)23(5)34(45)50-29-17-31(44)41(8)26-16-24(15-25(19-42)32(26)38)14-21(3)11-10-12-28(48-9)37(47)18-27(49-35(46)39-37)22(4)33-36(29,6)51-33;1-2;;;;/h2*10,12-13,17-18,22,24-25,29-31,35,44,49H,11,14-16,19-21H2,1-9H3,(H,41,48);10-12,15-16,20,22-23,27-29,33,42,47H,13-14,17-19H2,1-9H3,(H,39,46);1H2;3*1H4;1H/b2*13-10+,23-12+;12-10+,21-11+;;;;;/t2*24-,25+,29+,30-,31+,35+,38+,39+;22-,23+,27+,28-,29+,33+,36+,37+;;;;;/m111...../s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen has a molecular weight of 2419.34 g/mol, XLogP of 16.65, 27 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-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(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen is sourced from PubChem (CID 158933062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).