[(1S,2R,3S,6S,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] (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

C77H102Cl2N8O16S — CID 177114614

About [(1S,2R,3S,6S,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] (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,2R,3S,6S,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] (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 177114614) has the molecular formula C77H102Cl2N8O16S and a molecular weight of 1498.68 g/mol. Its IUPAC name is [(1S,2R,3S,6S,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] (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,2R,3S,6S,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] (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: 177114614
• Molecular Formula: C77H102Cl2N8O16S
• Molecular Weight: 1498.68 g/mol
• Exact Mass: 1496.65
• IUPAC Name: [(1S,2R,3S,6S,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] (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)C1(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/C77H102Cl2N8O16S/c1-47-16-15-17-63(97-11)77(95)44-62(101-73(94)81-77)48(2)68-75(7,103-68)64(43-66(89)85(9)60-41-51(40-47)42-61(96-10)67(60)79)102-69(90)49(3)84(8)65(88)30-39-104-70(91)52-20-18-50(19-21-52)45-86(71(92)76(31-13-12-14-32-76)53-22-24-54(78)25-23-53)34-36-99-38-37-98-35-33-80-72(93)100-46-57-55-26-28-58-59(29-27-56(55)57)87(83-82-58)74(4,5)6/h15-25,41-42,48-49,55-57,62-64,68,95H,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-,64+,68+,75?,77+/m1/s1
• InChIKey: SRUOKMWTYWHCBV-HPRHATKPSA-N
• XLogP: 10.91
• TPSA: 281.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.68
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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,2R,3S,6S,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] (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,2R,3S,6S,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] (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 177114614) is [(1S,2R,3S,6S,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] (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,2R,3S,6S,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] (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,2R,3S,6S,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] (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)C1(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 [(1S,2R,3S,6S,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] (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 SRUOKMWTYWHCBV-HPRHATKPSA-N. The full InChI is InChI=1S/C77H102Cl2N8O16S/c1-47-16-15-17-63(97-11)77(95)44-62(101-73(94)81-77)48(2)68-75(7,103-68)64(43-66(89)85(9)60-41-51(40-47)42-61(96-10)67(60)79)102-69(90)49(3)84(8)65(88)30-39-104-70(91)52-20-18-50(19-21-52)45-86(71(92)76(31-13-12-14-32-76)53-22-24-54(78)25-23-53)34-36-99-38-37-98-35-33-80-72(93)100-46-57-55-26-28-58-59(29-27-56(55)57)87(83-82-58)74(4,5)6/h15-25,41-42,48-49,55-57,62-64,68,95H,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-,64+,68+,75?,77+/m1/s1.

What are the key properties of [(1S,2R,3S,6S,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] (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,2R,3S,6S,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] (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 1498.68 g/mol, XLogP of 10.91, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,6S,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] (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 177114614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).