[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate

C77H102Cl2N8O17S — CID 177114642

About [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 177114642) has the molecular formula C77H102Cl2N8O17S and a molecular weight of 1514.67 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 177114642
• Molecular Formula: C77H102Cl2N8O17S
• Molecular Weight: 1514.67 g/mol
• Exact Mass: 1512.65
• IUPAC Name: [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(=O)c1ccc(CN(CCOCCOCCNC(=O)OC[C@H]3[C@@H]4CCc5c(nnn5C(C)(C)C)CC[C@@H]43)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@]1(O)C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C77H102Cl2N8O17S/c1-47-16-15-17-62(98-11)76(95)46-77(96,104-72(94)81-76)48(2)67-74(7,103-67)63(43-65(89)85(9)60-41-51(40-47)42-61(97-10)66(60)79)102-68(90)49(3)84(8)64(88)30-39-105-69(91)52-20-18-50(19-21-52)44-86(70(92)75(31-13-12-14-32-75)53-22-24-54(78)25-23-53)34-36-100-38-37-99-35-33-80-71(93)101-45-57-55-26-28-58-59(29-27-56(55)57)87(83-82-58)73(4,5)6/h15-25,41-42,48-49,55-57,62-63,67,95-96H,12-14,26-40,43-46H2,1-11H3,(H,80,93)(H,81,94)/b17-15+,47-16+/t48-,49-,55-,56+,57+,62+,63-,67-,74-,76-,77-/m0/s1
• InChIKey: CXJPEKTVQFHWGR-OGFLFODISA-N
• XLogP: 10.23
• TPSA: 301.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.67
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate (CID 177114642) is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(=O)c1ccc(CN(CCOCCOCCNC(=O)OC[C@H]3[C@@H]4CCc5c(nnn5C(C)(C)C)CC[C@@H]43)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@]1(O)C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is CXJPEKTVQFHWGR-OGFLFODISA-N. The full InChI is InChI=1S/C77H102Cl2N8O17S/c1-47-16-15-17-62(98-11)76(95)46-77(96,104-72(94)81-76)48(2)67-74(7,103-67)63(43-65(89)85(9)60-41-51(40-47)42-61(97-10)66(60)79)102-68(90)49(3)84(8)64(88)30-39-105-69(91)52-20-18-50(19-21-52)44-86(70(92)75(31-13-12-14-32-75)53-22-24-54(78)25-23-53)34-36-100-38-37-99-35-33-80-71(93)101-45-57-55-26-28-58-59(29-27-56(55)57)87(83-82-58)73(4,5)6/h15-25,41-42,48-49,55-57,62-63,67,95-96H,12-14,26-40,43-46H2,1-11H3,(H,80,93)(H,81,94)/b17-15+,47-16+/t48-,49-,55-,56+,57+,62+,63-,67-,74-,76-,77-/m0/s1.

What are the key properties of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1514.67 g/mol, XLogP of 10.23, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-1,21-dihydroxy-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] (2S)-2-[3-[4-[[2-[2-[2-[[(4R,5S,6S)-12-tert-butyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 177114642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).