[(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

C103H142ClN13O19S2 — CID 163779190

About [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate

[(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 163779190) has the molecular formula C103H142ClN13O19S2 and a molecular weight of 1965.93 g/mol. Its IUPAC name is [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 163779190
• Molecular Formula: C103H142ClN13O19S2
• Molecular Weight: 1965.93 g/mol
• Exact Mass: 1963.97
• IUPAC Name: [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(Cc3ccccn3)CC(N)/C=C\C=C\NC(=O)CCCCC)cc(OCCCCNC(=O)COCCOCCOCC(=O)NCc3ccc(CNC(=O)CCSSCCC(=O)N(C)[C@H](C)C(=O)OC4CC(=O)N(C)c5cc(cc(OC)c5Cl)C/C(C)=C/C=C\[C@H](OC)[C@]5(O)CC(OC(=O)N5)[C@H](C)C5O[C@]45C)cc3)c2)CC2C=CC=CN2)n1
• InChI: InChI=1S/C103H142ClN13O19S2/c1-11-13-15-33-85(118)59-81-31-26-32-84(112-81)69-117(68-83-30-19-22-43-107-83)65-79-54-78(64-116(67-82-29-18-21-42-106-82)66-80(105)28-17-20-44-108-92(119)35-16-14-12-2)55-86(56-79)133-46-24-23-45-109-94(121)70-131-49-47-130-48-50-132-71-95(122)111-63-76-38-36-75(37-39-76)62-110-93(120)40-51-137-138-52-41-96(123)114(7)74(5)100(125)135-91-60-97(124)115(8)87-57-77(58-88(128-9)98(87)104)53-72(3)27-25-34-90(129-10)103(127)61-89(134-101(126)113-103)73(4)99-102(91,6)136-99/h17-22,25-32,34,36-39,42-44,54-58,73-74,80,83,89-91,99,107,127H,11-16,23-24,33,35,40-41,45-53,59-71,105H2,1-10H3,(H,108,119)(H,109,121)(H,110,120)(H,111,122)(H,113,126)/b28-17-,34-25-,44-20+,72-27+/t73-,74+,80?,83?,89?,90-,91?,99?,102+,103+/m0/s1
• InChIKey: RCNAQDKYSACYGW-DESSACMXSA-N
• XLogP: 12.26
• TPSA: 397.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 57
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.93
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	8
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate (CID 163779190) is [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(Cc3ccccn3)CC(N)/C=C\C=C\NC(=O)CCCCC)cc(OCCCCNC(=O)COCCOCCOCC(=O)NCc3ccc(CNC(=O)CCSSCCC(=O)N(C)[C@H](C)C(=O)OC4CC(=O)N(C)c5cc(cc(OC)c5Cl)C/C(C)=C/C=C\[C@H](OC)[C@]5(O)CC(OC(=O)N5)[C@H](C)C5O[C@]45C)cc3)c2)CC2C=CC=CN2)n1.

What is the InChIKey of [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is RCNAQDKYSACYGW-DESSACMXSA-N. The full InChI is InChI=1S/C103H142ClN13O19S2/c1-11-13-15-33-85(118)59-81-31-26-32-84(112-81)69-117(68-83-30-19-22-43-107-83)65-79-54-78(64-116(67-82-29-18-21-42-106-82)66-80(105)28-17-20-44-108-92(119)35-16-14-12-2)55-86(56-79)133-46-24-23-45-109-94(121)70-131-49-47-130-48-50-132-71-95(122)111-63-76-38-36-75(37-39-76)62-110-93(120)40-51-137-138-52-41-96(123)114(7)74(5)100(125)135-91-60-97(124)115(8)87-57-77(58-88(128-9)98(87)104)53-72(3)27-25-34-90(129-10)103(127)61-89(134-101(126)113-103)73(4)99-102(91,6)136-99/h17-22,25-32,34,36-39,42-44,54-58,73-74,80,83,89-91,99,107,127H,11-16,23-24,33,35,40-41,45-53,59-71,105H2,1-10H3,(H,108,119)(H,109,121)(H,110,120)(H,111,122)(H,113,126)/b28-17-,34-25-,44-20+,72-27+/t73-,74+,80?,83?,89?,90-,91?,99?,102+,103+/m0/s1.

What are the key properties of [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate?

[(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1965.93 g/mol, XLogP of 12.26, 57 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,16E,18Z,20S,21R)-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] (2R)-2-[3-[[3-[[4-[[[2-[2-[2-[2-[4-[3-[[[(3Z,5E)-2-amino-6-(hexanoylamino)hexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]methyl]-5-[[1,2-dihydropyridin-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 163779190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).