[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate

C60H83Br2ClN8O16 — CID 139458412

About [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 139458412) has the molecular formula C60H83Br2ClN8O16 and a molecular weight of 1367.62 g/mol. Its IUPAC name is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate
• PubChem CID: 139458412
• Molecular Formula: C60H83Br2ClN8O16
• Molecular Weight: 1367.62 g/mol
• Exact Mass: 1364.40
• IUPAC Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(C=O)(CBr)CBr)C(C)C)cc1)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C60H83Br2ClN8O16/c1-34(2)51(68-48(73)19-12-11-16-36(4)86-59(31-61,32-62)33-72)53(76)67-42(17-14-24-65-56(64)79)52(75)66-40-22-20-39(21-23-40)54(77)70(7)37(5)55(78)85-46-29-49(74)71(8)43-26-38(27-44(82-9)50(43)63)25-35(3)15-13-18-45(83-10)60(81)30-41(84-57(80)69-60)28-47-58(46,6)87-47/h13,15,18,20-23,26-27,33-34,36-37,41-42,45-47,51,81H,11-12,14,16-17,19,24-25,28-32H2,1-10H3,(H,66,75)(H,67,76)(H,68,73)(H,69,80)(H3,64,65,79)/b18-13+,35-15+/t36?,37-,41+,42-,45+,46-,47-,51-,58-,60-/m0/s1
• InChIKey: RCRUJFCLKQACSC-KVEPKNMZSA-N
• XLogP: 6.29
• TPSA: 325.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate (CID 139458412) is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(C=O)(CBr)CBr)C(C)C)cc1)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The InChIKey is RCRUJFCLKQACSC-KVEPKNMZSA-N. The full InChI is InChI=1S/C60H83Br2ClN8O16/c1-34(2)51(68-48(73)19-12-11-16-36(4)86-59(31-61,32-62)33-72)53(76)67-42(17-14-24-65-56(64)79)52(75)66-40-22-20-39(21-23-40)54(77)70(7)37(5)55(78)85-46-29-49(74)71(8)43-26-38(27-44(82-9)50(43)63)25-35(3)15-13-18-45(83-10)60(81)30-41(84-57(80)69-60)28-47-58(46,6)87-47/h13,15,18,20-23,26-27,33-34,36-37,41-42,45-47,51,81H,11-12,14,16-17,19,24-25,28-32H2,1-10H3,(H,66,75)(H,67,76)(H,68,73)(H,69,80)(H3,64,65,79)/b18-13+,35-15+/t36?,37-,41+,42-,45+,46-,47-,51-,58-,60-/m0/s1.

What are the key properties of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 1367.62 g/mol, XLogP of 6.29, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-[[(2S)-2-[[(2S)-2-[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxyheptanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 139458412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).