[(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

C50H64ClN5O14S — CID 166949923

About [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

[(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 166949923) has the molecular formula C50H64ClN5O14S and a molecular weight of 1026.60 g/mol. Its IUPAC name is [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 166949923
• Molecular Formula: C50H64ClN5O14S
• Molecular Weight: 1026.60 g/mol
• Exact Mass: 1025.39
• IUPAC Name: [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)NCCNC(=O)CCc1ccc(C=O)c(C=O)c1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C50H64ClN5O14S/c1-29-10-9-11-39(67-8)50(65)25-38(68-48(64)54-50)30(2)46-49(4,70-46)40(24-44(62)56(6)36-22-33(20-29)23-37(66-7)45(36)51)69-47(63)31(3)55(5)43(61)16-19-71-28-42(60)53-18-17-52-41(59)15-13-32-12-14-34(26-57)35(21-32)27-58/h9-12,14,21-23,26-27,30-31,38-40,46,65H,13,15-20,24-25,28H2,1-8H3,(H,52,59)(H,53,60)(H,54,64)/b11-9+,29-10+/t30?,31-,38?,39?,40-,46?,49?,50?/m0/s1
• InChIKey: ZAUPZANMISTXQE-BPXPBCIISA-N
• XLogP: 4.13
• TPSA: 248.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (CID 166949923) is [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)NCCNC(=O)CCc1ccc(C=O)c(C=O)c1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is ZAUPZANMISTXQE-BPXPBCIISA-N. The full InChI is InChI=1S/C50H64ClN5O14S/c1-29-10-9-11-39(67-8)50(65)25-38(68-48(64)54-50)30(2)46-49(4,70-46)40(24-44(62)56(6)36-22-33(20-29)23-37(66-7)45(36)51)69-47(63)31(3)55(5)43(61)16-19-71-28-42(60)53-18-17-52-41(59)15-13-32-12-14-34(26-57)35(21-32)27-58/h9-12,14,21-23,26-27,30-31,38-40,46,65H,13,15-20,24-25,28H2,1-8H3,(H,52,59)(H,53,60)(H,54,64)/b11-9+,29-10+/t30?,31-,38?,39?,40-,46?,49?,50?/m0/s1.

What are the key properties of [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

[(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1026.60 g/mol, XLogP of 4.13, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,16E,18E)-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-[2-[3-(3,4-diformylphenyl)propanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 166949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).