[(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate

C95H130ClN11O22S3 — CID 157147324

About [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate (PubChem CID 157147324) has the molecular formula C95H130ClN11O22S3 and a molecular weight of 1909.79 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 157147324
• Molecular Formula: C95H130ClN11O22S3
• Molecular Weight: 1909.79 g/mol
• Exact Mass: 1907.82
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[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(\C)C2
• InChI: InChI=1S/C95H130ClN11O22S3/c1-55-27-20-23-35-77(125-13)95(123)51-76(126-92(122)105-95)56(2)83-94(9,128-83)78(50-80(113)107(11)73-46-62(43-55)47-75(124-12)81(73)96)127-90(120)57(3)106(10)79(112)38-42-130-41-26-40-97-68(45-61-30-18-15-19-31-61)86(116)102-71-53-131-132-54-72(88(118)101-70(52-108)58(4)109)103-89(119)82(59(5)110)104-85(115)67(34-24-25-39-98-91(121)129-93(6,7)8)99-87(117)69(48-64-37-36-63-32-21-22-33-66(63)64)100-84(114)65(49-74(71)111)44-60-28-16-14-17-29-60/h14-23,27-33,37,46-47,56-59,65,67-72,76-78,82-83,97,108-110,123H,24-26,34-36,38-45,48-54H2,1-13H3,(H,98,121)(H,99,117)(H,100,114)(H,101,118)(H,102,116)(H,103,119)(H,104,115)(H,105,122)/b23-20-,55-27-/t56-,57?,58-,59-,65-,67+,68-,69-,70-,71+,72+,76+,77-,78+,82+,83+,94+,95+/m1/s1
• InChIKey: CMJBOAMHJLKRNY-KHFXIQJCSA-N
• XLogP: 7.22
• TPSA: 459.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.79
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate (CID 157147324) is [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[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(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is CMJBOAMHJLKRNY-KHFXIQJCSA-N. The full InChI is InChI=1S/C95H130ClN11O22S3/c1-55-27-20-23-35-77(125-13)95(123)51-76(126-92(122)105-95)56(2)83-94(9,128-83)78(50-80(113)107(11)73-46-62(43-55)47-75(124-12)81(73)96)127-90(120)57(3)106(10)79(112)38-42-130-41-26-40-97-68(45-61-30-18-15-19-31-61)86(116)102-71-53-131-132-54-72(88(118)101-70(52-108)58(4)109)103-89(119)82(59(5)110)104-85(115)67(34-24-25-39-98-91(121)129-93(6,7)8)99-87(117)69(48-64-37-36-63-32-21-22-33-66(63)64)100-84(114)65(49-74(71)111)44-60-28-16-14-17-29-60/h14-23,27-33,37,46-47,56-59,65,67-72,76-78,82-83,97,108-110,123H,24-26,34-36,38-45,48-54H2,1-13H3,(H,98,121)(H,99,117)(H,100,114)(H,101,118)(H,102,116)(H,103,119)(H,104,115)(H,105,122)/b23-20-,55-27-/t56-,57?,58-,59-,65-,67+,68-,69-,70-,71+,72+,76+,77-,78+,82+,83+,94+,95+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1909.79 g/mol, XLogP of 7.22, 31 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 157147324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).