[(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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate

C41H60ClN3O10S — CID 59381504

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate

[(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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate (PubChem CID 59381504) has the molecular formula C41H60ClN3O10S and a molecular weight of 822.46 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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate.

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate
• PubChem CID: 59381504
• Molecular Formula: C41H60ClN3O10S
• Molecular Weight: 822.46 g/mol
• Exact Mass: 821.37
• 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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate
• SMILES: 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)CCC(C)(C)SC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C41H60ClN3O10S/c1-23(2)56-39(6,7)16-15-33(47)44(9)26(5)37(49)54-32-20-34(48)45(10)29-19-27(18-28(22-46)35(29)42)17-24(3)13-12-14-31(52-11)41(51)21-30(53-38(50)43-41)25(4)36-40(32,8)55-36/h12-14,18-19,23,25-26,30-32,36,46,51H,15-17,20-22H2,1-11H3,(H,43,50)/b14-12+,24-13+/t25-,26-,30+,31-,32+,36+,40+,41+/m1/s1
• InChIKey: QLINOLKIPGMQNW-RMZNRCAKSA-N
• XLogP: 5.70
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.46
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate?

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate (CID 59381504) 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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate.

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate?

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate is 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)CCC(C)(C)SC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate?

The InChIKey is QLINOLKIPGMQNW-RMZNRCAKSA-N. The full InChI is InChI=1S/C41H60ClN3O10S/c1-23(2)56-39(6,7)16-15-33(47)44(9)26(5)37(49)54-32-20-34(48)45(10)29-19-27(18-28(22-46)35(29)42)17-24(3)13-12-14-31(52-11)41(51)21-30(53-38(50)43-41)25(4)36-40(32,8)55-36/h12-14,18-19,23,25-26,30-32,36,46,51H,15-17,20-22H2,1-11H3,(H,43,50)/b14-12+,24-13+/t25-,26-,30+,31-,32+,36+,40+,41+/m1/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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate?

[(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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate has a molecular weight of 822.46 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate is sourced from PubChem (CID 59381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).