[(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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate

C46H69ClN4O11S — CID 155476471

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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 155476471) has the molecular formula C46H69ClN4O11S and a molecular weight of 921.59 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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 155476471
• Molecular Formula: C46H69ClN4O11S
• Molecular Weight: 921.59 g/mol
• Exact Mass: 920.44
• 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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(C)(C)C)[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/C46H69ClN4O11S/c1-27-15-14-16-34(59-13)46(57)25-33(60-42(56)49-46)28(2)40-45(9,62-40)35(24-38(54)51(11)31-22-30(21-27)23-32(58-12)39(31)47)61-41(55)29(3)50(10)37(53)17-18-44(7,8)63-26-36(52)48-20-19-43(4,5)6/h14-16,22-23,28-29,33-35,40,57H,17-21,24-26H2,1-13H3,(H,48,52)(H,49,56)/b16-14+,27-15+/t28-,29+,33+,34-,35+,40+,45+,46+/m1/s1
• InChIKey: WJDMSXZXEBJKSG-SYMOQZNUSA-N
• XLogP: 6.36
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.59
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-12,20-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate (CID 155476471) 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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SCC(=O)NCCC(C)(C)C)[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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is WJDMSXZXEBJKSG-SYMOQZNUSA-N. The full InChI is InChI=1S/C46H69ClN4O11S/c1-27-15-14-16-34(59-13)46(57)25-33(60-42(56)49-46)28(2)40-45(9,62-40)35(24-38(54)51(11)31-22-30(21-27)23-32(58-12)39(31)47)61-41(55)29(3)50(10)37(53)17-18-44(7,8)63-26-36(52)48-20-19-43(4,5)6/h14-16,22-23,28-29,33-35,40,57H,17-21,24-26H2,1-13H3,(H,48,52)(H,49,56)/b16-14+,27-15+/t28-,29+,33+,34-,35+,40+,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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 921.59 g/mol, XLogP of 6.36, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[[4-[2-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 155476471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).