[(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C48H74ClN5O14S2 — CID 172946205

About [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 172946205) has the molecular formula C48H74ClN5O14S2 and a molecular weight of 1044.73 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 172946205
• Molecular Formula: C48H74ClN5O14S2
• Molecular Weight: 1044.73 g/mol
• Exact Mass: 1043.44
• IUPAC Name: [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCOCCOCCON)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C48H74ClN5O14S2/c1-30-13-11-14-37(62-10)48(60)29-36(66-45(59)52-48)31(2)43-47(6,68-43)38(28-41(57)54(8)34-26-33(25-30)27-35(61-9)42(34)49)67-44(58)32(3)53(7)40(56)16-17-46(4,5)70-69-24-12-15-39(55)51-18-19-63-20-21-64-22-23-65-50/h11,13-14,26-27,31-32,36-38,43,60H,12,15-25,28-29,50H2,1-10H3,(H,51,55)(H,52,59)/b14-11+,30-13+/t31-,32+,36+,37-,38+,43+,47+,48+/m0/s1
• InChIKey: WHEFTQOBWDOQKV-WBWGDFINSA-N
• XLogP: 5.27
• TPSA: 239.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.73
LogP ≤ 5	5.27
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The IUPAC name of [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 172946205) is [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The canonical SMILES for [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCOCCOCCON)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is WHEFTQOBWDOQKV-WBWGDFINSA-N. The full InChI is InChI=1S/C48H74ClN5O14S2/c1-30-13-11-14-37(62-10)48(60)29-36(66-45(59)52-48)31(2)43-47(6,68-43)38(28-41(57)54(8)34-26-33(25-30)27-35(61-9)42(34)49)67-44(58)32(3)53(7)40(56)16-17-46(4,5)70-69-24-12-15-39(55)51-18-19-63-20-21-64-22-23-65-50/h11,13-14,26-27,31-32,36-38,43,60H,12,15-25,28-29,50H2,1-10H3,(H,51,55)(H,52,59)/b14-11+,30-13+/t31-,32+,36+,37-,38+,43+,47+,48+/m0/s1.

What are the key properties of [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

[(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 1044.73 g/mol, XLogP of 5.27, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 172946205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).