[(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

C48H74ClN4O15PS2 — CID 58814121

About [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate

[(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 58814121) has the molecular formula C48H74ClN4O15PS2 and a molecular weight of 1077.69 g/mol. Its IUPAC name is [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 58814121
• Molecular Formula: C48H74ClN4O15PS2
• Molecular Weight: 1077.69 g/mol
• Exact Mass: 1076.40
• IUPAC Name: [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCSSC(C)CCCC(=O)NCCCCCCOP(=O)(O)OC)C1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C48H74ClN4O15PS2/c1-30-17-15-19-38(63-9)48(59)29-37(66-46(58)51-48)32(3)44-47(5,68-44)39(28-42(56)53(7)35-26-34(25-30)27-36(62-8)43(35)49)67-45(57)33(4)52(6)41(55)21-24-70-71-31(2)18-16-20-40(54)50-22-13-11-12-14-23-65-69(60,61)64-10/h15,17,19,26-27,31-33,37-39,44,59H,11-14,16,18,20-25,28-29H2,1-10H3,(H,50,54)(H,51,58)(H,60,61)/b19-15+,30-17+/t31?,32-,33?,37?,38-,39?,44?,47?,48+/m1/s1
• InChIKey: DOAPAXILMYEWAX-RSELRGSOSA-N
• XLogP: 7.28
• TPSA: 241.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate (CID 58814121) is [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCSSC(C)CCCC(=O)NCCCCCCOP(=O)(O)OC)C1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is DOAPAXILMYEWAX-RSELRGSOSA-N. The full InChI is InChI=1S/C48H74ClN4O15PS2/c1-30-17-15-19-38(63-9)48(59)29-37(66-46(58)51-48)32(3)44-47(5,68-44)39(28-42(56)53(7)35-26-34(25-30)27-36(62-8)43(35)49)67-45(57)33(4)52(6)41(55)21-24-70-71-31(2)18-16-20-40(54)50-22-13-11-12-14-23-65-69(60,61)64-10/h15,17,19,26-27,31-33,37-39,44,59H,11-14,16,18,20-25,28-29H2,1-10H3,(H,50,54)(H,51,58)(H,60,61)/b19-15+,30-17+/t31?,32-,33?,37?,38-,39?,44?,47?,48+/m1/s1.

What are the key properties of [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate?

[(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1077.69 g/mol, XLogP of 7.28, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,16E,18E,20R,21S)-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] 2-[3-[[6-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-6-oxohexan-2-yl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 58814121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).