[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate

C46H62ClN5O14S2 — CID 135303593

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate (PubChem CID 135303593) has the molecular formula C46H62ClN5O14S2 and a molecular weight of 1008.61 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 135303593
• Molecular Formula: C46H62ClN5O14S2
• Molecular Weight: 1008.61 g/mol
• Exact Mass: 1007.34
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCNC(=O)CCOCCN1C(=O)C=CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C46H62ClN5O14S2/c1-27-10-9-11-34(62-8)46(60)26-33(64-44(59)49-46)28(2)42-45(4,66-42)35(25-40(57)51(6)31-23-30(22-27)24-32(61-7)41(31)47)65-43(58)29(3)50(5)37(54)15-20-67-68-21-16-48-36(53)14-18-63-19-17-52-38(55)12-13-39(52)56/h9-13,23-24,28-29,33-35,42,60H,14-22,25-26H2,1-8H3,(H,48,53)(H,49,59)/b11-9+,27-10+/t28-,29+,33+,34-,35+,42+,45+,46+/m1/s1
• InChIKey: LBJFQOZALTURQZ-TYTRTQTDSA-N
• XLogP: 3.73
• TPSA: 232.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate (CID 135303593) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCNC(=O)CCOCCN1C(=O)C=CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is LBJFQOZALTURQZ-TYTRTQTDSA-N. The full InChI is InChI=1S/C46H62ClN5O14S2/c1-27-10-9-11-34(62-8)46(60)26-33(64-44(59)49-46)28(2)42-45(4,66-42)35(25-40(57)51(6)31-23-30(22-27)24-32(61-7)41(31)47)65-43(58)29(3)50(5)37(54)15-20-67-68-21-16-48-36(53)14-18-63-19-17-52-38(55)12-13-39(52)56/h9-13,23-24,28-29,33-35,42,60H,14-22,25-26H2,1-8H3,(H,48,53)(H,49,59)/b11-9+,27-10+/t28-,29+,33+,34-,35+,42+,45+,46+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1008.61 g/mol, XLogP of 3.73, 18 rotatable bonds, 3 hydrogen bond donors, and 16 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-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]ethyldisulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 135303593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).