[(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

C92H125ClN14O21S4 — CID 159882626

About [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 159882626) has the molecular formula C92H125ClN14O21S4 and a molecular weight of 1926.81 g/mol. Its IUPAC name is [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 159882626
• Molecular Formula: C92H125ClN14O21S4
• Molecular Weight: 1926.81 g/mol
• Exact Mass: 1924.77
• IUPAC Name: [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CC3=CCc4ccccc43)C(=O)N[C@@H](CCCCNC(=O)NCCCCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=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)C2
• InChI: InChI=1S/C92H125ClN14O21S4/c1-52-22-21-28-74(125-9)92(123)48-73(126-90(122)105-92)53(2)80-91(5,128-80)75(47-77(112)107(7)70-43-58(40-52)44-72(124-8)78(70)93)127-88(120)54(3)106(6)76(111)35-39-129-130-50-68(81(96)113)102-86(118)69-51-132-131-49-67(101-83(115)64(95)42-56-23-13-12-14-24-56)71(110)46-61(41-57-29-33-62(109)34-30-57)82(114)100-66(45-60-32-31-59-25-15-16-26-63(59)60)85(117)99-65(84(116)104-79(55(4)108)87(119)103-69)27-17-20-38-98-89(121)97-37-19-11-10-18-36-94/h12-16,21-26,28-30,32-34,43-44,53-55,61,64-69,73-75,79-80,108-109,123H,10-11,17-20,27,31,35-42,45-51,94-95H2,1-9H3,(H2,96,113)(H,99,117)(H,100,114)(H,101,115)(H,102,118)(H,103,119)(H,104,116)(H,105,122)(H2,97,98,121)/b28-21-,52-22-/t53-,54+,55-,61-,64-,65+,66-,67+,68+,69+,73+,74-,75+,79+,80+,91+,92+/m1/s1
• InChIKey: NTSGZQOWRQXYNP-LQQNZHHLSA-N
• XLogP: 5.57
• TPSA: 524.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.81
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (CID 159882626) is [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CC3=CCc4ccccc43)C(=O)N[C@@H](CCCCNC(=O)NCCCCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=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)C2.

What is the InChIKey of [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is NTSGZQOWRQXYNP-LQQNZHHLSA-N. The full InChI is InChI=1S/C92H125ClN14O21S4/c1-52-22-21-28-74(125-9)92(123)48-73(126-90(122)105-92)53(2)80-91(5,128-80)75(47-77(112)107(7)70-43-58(40-52)44-72(124-8)78(70)93)127-88(120)54(3)106(6)76(111)35-39-129-130-50-68(81(96)113)102-86(118)69-51-132-131-49-67(101-83(115)64(95)42-56-23-13-12-14-24-56)71(110)46-61(41-57-29-33-62(109)34-30-57)82(114)100-66(45-60-32-31-59-25-15-16-26-63(59)60)85(117)99-65(84(116)104-79(55(4)108)87(119)103-69)27-17-20-38-98-89(121)97-37-19-11-10-18-36-94/h12-16,21-26,28-30,32-34,43-44,53-55,61,64-69,73-75,79-80,108-109,123H,10-11,17-20,27,31,35-42,45-51,94-95H2,1-9H3,(H2,96,113)(H,99,117)(H,100,114)(H,101,115)(H,102,118)(H,103,119)(H,104,116)(H,105,122)(H2,97,98,121)/b28-21-,52-22-/t53-,54+,55-,61-,64-,65+,66-,67+,68+,69+,73+,74-,75+,79+,80+,91+,92+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1926.81 g/mol, XLogP of 5.57, 34 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,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-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 159882626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).