[(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

C86H114ClN11O19S2 — CID 164996087

About [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 164996087) has the molecular formula C86H114ClN11O19S2 and a molecular weight of 1705.50 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 164996087
• Molecular Formula: C86H114ClN11O19S2
• Molecular Weight: 1705.50 g/mol
• Exact Mass: 1703.74
• IUPAC Name: [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)NCCCC[C@H]1C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C)[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/C86H114ClN11O19S2/c1-50-21-20-28-71(114-10)86(112)48-69(115-84(111)95-86)51(2)77-85(5,117-77)70(33-34-73(103)97(7)66-44-56(41-50)45-68(113-9)75(66)87)116-83(110)52(3)96(6)74(104)36-40-119-118-39-35-72(102)89-38-19-17-27-65-80(107)92-63(42-55-29-31-59(100)32-30-55)79(106)91-62(46-58-49-90-61-26-15-14-25-60(58)61)67(101)47-57(24-16-18-37-88)78(105)94-76(53(4)99)81(108)93-64(82(109)98(65)8)43-54-22-12-11-13-23-54/h11-15,20-23,25-26,28-32,44-45,49,51-53,57,62-65,69-71,76-77,90,99-100,112H,16-19,24,27,33-43,46-48,88H2,1-10H3,(H,89,102)(H,91,106)(H,92,107)(H,93,108)(H,94,105)(H,95,111)/b28-20-,50-21-/t51-,52+,53-,57-,62-,63+,64+,65+,69+,70+,71-,76+,77+,85+,86+/m1/s1
• InChIKey: HONWSWBYYSSRMI-HYILWHADSA-N
• XLogP: 7.13
• TPSA: 421.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.50
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (CID 164996087) is [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)NCCCC[C@H]1C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C)[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 [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is HONWSWBYYSSRMI-HYILWHADSA-N. The full InChI is InChI=1S/C86H114ClN11O19S2/c1-50-21-20-28-71(114-10)86(112)48-69(115-84(111)95-86)51(2)77-85(5,117-77)70(33-34-73(103)97(7)66-44-56(41-50)45-68(113-9)75(66)87)116-83(110)52(3)96(6)74(104)36-40-119-118-39-35-72(102)89-38-19-17-27-65-80(107)92-63(42-55-29-31-59(100)32-30-55)79(106)91-62(46-58-49-90-61-26-15-14-25-60(58)61)67(101)47-57(24-16-18-37-88)78(105)94-76(53(4)99)81(108)93-64(82(109)98(65)8)43-54-22-12-11-13-23-54/h11-15,20-23,25-26,28-32,44-45,49,51-53,57,62-65,69-71,76-77,90,99-100,112H,16-19,24,27,33-43,46-48,88H2,1-10H3,(H,89,102)(H,91,106)(H,92,107)(H,93,108)(H,94,105)(H,95,111)/b28-20-,50-21-/t51-,52+,53-,57-,62-,63+,64+,65+,69+,70+,71-,76+,77+,85+,86+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1705.50 g/mol, XLogP of 7.13, 28 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,5,10,17-tetramethyl-9,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] (2S)-2-[3-[[3-[4-[(3S,6S,9S,12S,15R,18R)-15-(4-aminobutyl)-9-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazacyclooctadec-6-yl]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 164996087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).