[(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

C52H66ClN7O16S — CID 166885643

About [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

[(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 166885643) has the molecular formula C52H66ClN7O16S and a molecular weight of 1112.65 g/mol. Its IUPAC name is [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 166885643
• Molecular Formula: C52H66ClN7O16S
• Molecular Weight: 1112.65 g/mol
• Exact Mass: 1111.40
• IUPAC Name: [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)NCCNC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C52H66ClN7O16S/c1-29-10-9-11-37(73-8)52(71)26-36(74-50(70)56-52)30(2)48-51(4,76-48)38(25-46(68)58(6)34-23-32(22-29)24-35(72-7)47(34)53)75-49(69)31(3)57(5)41(63)18-21-77-28-40(62)55-20-19-54-39(61)13-12-33(60-44(66)16-17-45(60)67)27-59-42(64)14-15-43(59)65/h9-11,14-17,23-24,30-31,33,36-38,48,71H,12-13,18-22,25-28H2,1-8H3,(H,54,61)(H,55,62)(H,56,70)/b11-9+,29-10+/t30?,31-,33?,36?,37?,38?,48?,51?,52?/m0/s1
• InChIKey: QSSNKBSPLRDNPI-DRRPWIEWSA-N
• XLogP: 1.87
• TPSA: 289.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.65
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (CID 166885643) is [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)NCCNC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is QSSNKBSPLRDNPI-DRRPWIEWSA-N. The full InChI is InChI=1S/C52H66ClN7O16S/c1-29-10-9-11-37(73-8)52(71)26-36(74-50(70)56-52)30(2)48-51(4,76-48)38(25-46(68)58(6)34-23-32(22-29)24-35(72-7)47(34)53)75-49(69)31(3)57(5)41(63)18-21-77-28-40(62)55-20-19-54-39(61)13-12-33(60-44(66)16-17-45(60)67)27-59-42(64)14-15-43(59)65/h9-11,14-17,23-24,30-31,33,36-38,48,71H,12-13,18-22,25-28H2,1-8H3,(H,54,61)(H,55,62)(H,56,70)/b11-9+,29-10+/t30?,31-,33?,36?,37?,38?,48?,51?,52?/m0/s1.

What are the key properties of [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

[(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1112.65 g/mol, XLogP of 1.87, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[4,5-bis(2,5-dioxopyrrol-1-yl)pentanoylamino]ethylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 166885643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).