[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate

C51H71ClN6O12S — CID 157089345

About [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate

[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate (PubChem CID 157089345) has the molecular formula C51H71ClN6O12S and a molecular weight of 1027.68 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate
• PubChem CID: 157089345
• Molecular Formula: C51H71ClN6O12S
• Molecular Weight: 1027.68 g/mol
• Exact Mass: 1026.45
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate
• SMILES: C=C1C=CC(=O)N1CCC(=O)C[C@H](CCCCN)C(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C51H71ClN6O12S/c1-29-14-13-15-30(2)51(66)27-40(68-49(65)55-51)32(4)45-50(6,70-45)41(26-43(61)57(8)38-23-34(22-29)24-39(67-9)44(38)52)69-48(64)33(5)56(7)47(63)37(28-71-10)54-46(62)35(16-11-12-20-53)25-36(59)19-21-58-31(3)17-18-42(58)60/h13-15,17-18,23-24,30,32-33,35,37,40-41,45,66H,3,11-12,16,19-22,25-28,53H2,1-2,4-10H3,(H,54,62)(H,55,65)/b15-13+,29-14+/t30?,32?,33-,35-,37?,40?,41?,45?,50?,51?/m0/s1
• InChIKey: QVBWSUPFCWJWPG-PEMKGMCJSA-N
• XLogP: 4.99
• TPSA: 239.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate (CID 157089345) is [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate is C=C1C=CC(=O)N1CCC(=O)C[C@H](CCCCN)C(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate?

The InChIKey is QVBWSUPFCWJWPG-PEMKGMCJSA-N. The full InChI is InChI=1S/C51H71ClN6O12S/c1-29-14-13-15-30(2)51(66)27-40(68-49(65)55-51)32(4)45-50(6,70-45)41(26-43(61)57(8)38-23-34(22-29)24-39(67-9)44(38)52)69-48(64)33(5)56(7)47(63)37(28-71-10)54-46(62)35(16-11-12-20-53)25-36(59)19-21-58-31(3)17-18-42(58)60/h13-15,17-18,23-24,30,32-33,35,37,40-41,45,66H,3,11-12,16,19-22,25-28,53H2,1-2,4-10H3,(H,54,62)(H,55,65)/b15-13+,29-14+/t30?,32?,33-,35-,37?,40?,41?,45?,50?,51?/m0/s1.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate?

[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate has a molecular weight of 1027.68 g/mol, XLogP of 4.99, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 157089345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).