[(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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

C63H89Br2ClN10O16 — CID 163800788

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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (PubChem CID 163800788) has the molecular formula C63H89Br2ClN10O16 and a molecular weight of 1437.72 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
• PubChem CID: 163800788
• Molecular Formula: C63H89Br2ClN10O16
• Molecular Weight: 1437.72 g/mol
• Exact Mass: 1434.45
• 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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(C=O)CCCCNC(=O)C(CBr)CBr)C(C)C)c(N3CCOCC3)c1)[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/C63H89Br2ClN10O16/c1-36(2)54(70-42(35-77)15-10-11-20-68-55(79)41(33-64)34-65)57(81)72-45(16-13-21-69-60(67)84)56(80)71-44-19-18-40(29-46(44)76-22-24-89-25-23-76)58(82)74(6)38(4)59(83)91-50-31-52(78)75(7)47-27-39(28-48(87-8)53(47)66)26-37(3)14-12-17-49(88-9)63(86)32-43(90-61(85)73-63)30-51-62(50,5)92-51/h12,14,17-19,27-29,35-36,38,41-43,45,49-51,54,70,86H,10-11,13,15-16,20-26,30-34H2,1-9H3,(H,68,79)(H,71,80)(H,72,81)(H,73,85)(H3,67,69,84)/b17-12+,37-14+/t38-,42?,43+,45-,49+,50-,51-,54-,62-,63-/m0/s1
• InChIKey: NETROOFQCLSOQF-BMNDUTGCSA-N
• XLogP: 5.16
• TPSA: 340.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (CID 163800788) 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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(C=O)CCCCNC(=O)C(CBr)CBr)C(C)C)c(N3CCOCC3)c1)[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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

The InChIKey is NETROOFQCLSOQF-BMNDUTGCSA-N. The full InChI is InChI=1S/C63H89Br2ClN10O16/c1-36(2)54(70-42(35-77)15-10-11-20-68-55(79)41(33-64)34-65)57(81)72-45(16-13-21-69-60(67)84)56(80)71-44-19-18-40(29-46(44)76-22-24-89-25-23-76)58(82)74(6)38(4)59(83)91-50-31-52(78)75(7)47-27-39(28-48(87-8)53(47)66)26-37(3)14-12-17-49(88-9)63(86)32-43(90-61(85)73-63)30-51-62(50,5)92-51/h12,14,17-19,27-29,35-36,38,41-43,45,49-51,54,70,86H,10-11,13,15-16,20-26,30-34H2,1-9H3,(H,68,79)(H,71,80)(H,72,81)(H,73,85)(H3,67,69,84)/b17-12+,37-14+/t38-,42?,43+,45-,49+,50-,51-,54-,62-,63-/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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate has a molecular weight of 1437.72 g/mol, XLogP of 5.16, 27 rotatable bonds, 8 hydrogen bond donors, and 18 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is sourced from PubChem (CID 163800788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).