[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate

C118H154Cl2N8O28 — CID 158184160

About [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate

[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate (PubChem CID 158184160) has the molecular formula C118H154Cl2N8O28 and a molecular weight of 2203.46 g/mol. Its IUPAC name is [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate
• PubChem CID: 158184160
• Molecular Formula: C118H154Cl2N8O28
• Molecular Weight: 2203.46 g/mol
• Exact Mass: 2201.02
• IUPAC Name: [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCCC(=O)CCC(CCC(=O)NCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C\C=C/[C@@H](OC)[C@]3(O)CC(=O)OC(C3)[C@@H](C)C3O[C@]31C)NC(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C118H154Cl2N8O28/c1-68(2)107(124-114(142)150-67-86-84-38-28-26-36-82(84)83-37-27-29-39-85(83)86)89(130)55-71(5)110(138)122-79-46-44-76(45-47-79)66-149-113(141)123-80(48-50-81(129)35-23-20-21-24-42-99(132)125(12)74(8)111(139)153-96-60-101(134)127(14)87-56-77(58-90(145-16)105(87)119)53-69(3)33-31-40-94(147-18)117(143)62-92(151-103(136)64-117)72(6)108-115(96,10)155-108)49-51-98(131)121-52-30-22-25-43-100(133)126(13)75(9)112(140)154-97-61-102(135)128(15)88-57-78(59-91(146-17)106(88)120)54-70(4)34-32-41-95(148-19)118(144)63-93(152-104(137)65-118)73(7)109-116(97,11)156-109/h26-29,31-34,36-41,44-47,56-59,68,71-75,80,86,92-97,107-109,143-144H,20-25,30,35,42-43,48-55,60-67H2,1-19H3,(H,121,131)(H,122,138)(H,123,141)(H,124,142)/b40-31-,41-32-,69-33-,70-34-/t71-,72-,73-,74+,75+,80?,92?,93?,94-,95-,96+,97+,107+,108?,109?,115+,116+,117-,118-/m1/s1
• InChIKey: FYYGUVKTQKFMKR-GIRLGTKCSA-N
• XLogP: 16.08
• TPSA: 457.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.46
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate?

The IUPAC name of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate (CID 158184160) is [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate.

What is the SMILES notation for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate?

The canonical SMILES for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCCC(=O)CCC(CCC(=O)NCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C\C=C/[C@@H](OC)[C@]3(O)CC(=O)OC(C3)[C@@H](C)C3O[C@]31C)NC(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate?

The InChIKey is FYYGUVKTQKFMKR-GIRLGTKCSA-N. The full InChI is InChI=1S/C118H154Cl2N8O28/c1-68(2)107(124-114(142)150-67-86-84-38-28-26-36-82(84)83-37-27-29-39-85(83)86)89(130)55-71(5)110(138)122-79-46-44-76(45-47-79)66-149-113(141)123-80(48-50-81(129)35-23-20-21-24-42-99(132)125(12)74(8)111(139)153-96-60-101(134)127(14)87-56-77(58-90(145-16)105(87)119)53-69(3)33-31-40-94(147-18)117(143)62-92(151-103(136)64-117)72(6)108-115(96,10)155-108)49-51-98(131)121-52-30-22-25-43-100(133)126(13)75(9)112(140)154-97-61-102(135)128(15)88-57-78(59-91(146-17)106(88)120)54-70(4)34-32-41-95(148-19)118(144)63-93(152-104(137)65-118)73(7)109-116(97,11)156-109/h26-29,31-34,36-41,44-47,56-59,68,71-75,80,86,92-97,107-109,143-144H,20-25,30,35,42-43,48-55,60-67H2,1-19H3,(H,121,131)(H,122,138)(H,123,141)(H,124,142)/b40-31-,41-32-,69-33-,70-34-/t71-,72-,73-,74+,75+,80?,92?,93?,94-,95-,96+,97+,107+,108?,109?,115+,116+,117-,118-/m1/s1.

What are the key properties of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate?

[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate has a molecular weight of 2203.46 g/mol, XLogP of 16.08, 41 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-11-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-8,14-dioxotetradecanoyl]-methylamino]propanoate is sourced from PubChem (CID 158184160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).