[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate

C40H57ClN4O11S2 — CID 88927441

About [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 88927441) has the molecular formula C40H57ClN4O11S2 and a molecular weight of 869.50 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 88927441
• Molecular Formula: C40H57ClN4O11S2
• Molecular Weight: 869.50 g/mol
• Exact Mass: 868.32
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate
• SMILES: C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(N)=O)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1
• InChI: InChI=1S/C40H57ClN4O11S2/c1-22-9-8-10-28(21-47)40(53)19-30(54-38(52)43-40)24(3)36-39(5,56-36)31(18-34(50)45(7)29-17-26(15-22)16-27(20-46)35(29)41)55-37(51)25(4)44(6)33(49)13-14-57-58-23(2)11-12-32(42)48/h8-10,16-17,23-25,28,30-31,36,46-47,53H,11-15,18-21H2,1-7H3,(H2,42,48)(H,43,52)/b10-8+,22-9+/t23?,24-,25+,28+,30+,31+,36+,39+,40+/m1/s1
• InChIKey: FIYRVHVJQVONJR-OBVFEROTSA-N
• XLogP: 4.02
• TPSA: 221.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate (CID 88927441) is [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate is C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(N)=O)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is FIYRVHVJQVONJR-OBVFEROTSA-N. The full InChI is InChI=1S/C40H57ClN4O11S2/c1-22-9-8-10-28(21-47)40(53)19-30(54-38(52)43-40)24(3)36-39(5,56-36)31(18-34(50)45(7)29-17-26(15-22)16-27(20-46)35(29)41)55-37(51)25(4)44(6)33(49)13-14-57-58-23(2)11-12-32(42)48/h8-10,16-17,23-25,28,30-31,36,46-47,53H,11-15,18-21H2,1-7H3,(H2,42,48)(H,43,52)/b10-8+,22-9+/t23?,24-,25+,28+,30+,31+,36+,39+,40+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 869.50 g/mol, XLogP of 4.02, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-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-[3-[(5-amino-5-oxopentan-2-yl)disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 88927441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).