[(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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate

C64H88ClN7O16 — CID 157118947

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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate (PubChem CID 157118947) has the molecular formula C64H88ClN7O16 and a molecular weight of 1246.89 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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate
• PubChem CID: 157118947
• Molecular Formula: C64H88ClN7O16
• Molecular Weight: 1246.89 g/mol
• Exact Mass: 1245.60
• 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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(C)C3=O)C(C)C)cc1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(C)/C=C/C=C(\C)C2
• InChI: InChI=1S/C64H88ClN7O16/c1-36(2)46(32-45(73)19-13-12-14-26-72-54(76)28-38(4)58(72)78)57(77)68-47(20-16-25-67-60(66)80)49(74)30-42-21-23-43(24-22-42)35-85-62(82)70(9)41(7)59(79)87-52-33-53(75)71(10)48-29-44(31-50(84-11)55(48)65)27-37(3)17-15-18-39(5)64(83)34-51(86-61(81)69-64)40(6)56-63(52,8)88-56/h15,17-18,21-24,29,31,36,38-41,46-47,51-52,56,83H,12-14,16,19-20,25-28,30,32-35H2,1-11H3,(H,68,77)(H,69,81)(H3,66,67,80)/b18-15+,37-17+/t38?,39?,40?,41-,46-,47-,51?,52?,56?,63?,64?/m0/s1
• InChIKey: RNVJPGONJCKILT-VBEAFXDTSA-N
• XLogP: 7.18
• TPSA: 312.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.89
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate (CID 157118947) 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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(C)C3=O)C(C)C)cc1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(C)/C=C/C=C(\C)C2.

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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate?

The InChIKey is RNVJPGONJCKILT-VBEAFXDTSA-N. The full InChI is InChI=1S/C64H88ClN7O16/c1-36(2)46(32-45(73)19-13-12-14-26-72-54(76)28-38(4)58(72)78)57(77)68-47(20-16-25-67-60(66)80)49(74)30-42-21-23-43(24-22-42)35-85-62(82)70(9)41(7)59(79)87-52-33-53(75)71(10)48-29-44(31-50(84-11)55(48)65)27-37(3)17-15-18-39(5)64(83)34-51(86-61(81)69-64)40(6)56-63(52,8)88-56/h15,17-18,21-24,29,31,36,38-41,46-47,51-52,56,83H,12-14,16,19-20,25-28,30,32-35H2,1-11H3,(H,68,77)(H,69,81)(H3,66,67,80)/b18-15+,37-17+/t38?,39?,40?,41-,46-,47-,51?,52?,56?,63?,64?/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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate has a molecular weight of 1246.89 g/mol, XLogP of 7.18, 24 rotatable bonds, 5 hydrogen bond donors, and 16 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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]propanoate is sourced from PubChem (CID 157118947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).