[4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid

C62H76ClN6O17P — CID 168917535

About [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid

[4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid (PubChem CID 168917535) has the molecular formula C62H76ClN6O17P and a molecular weight of 1243.74 g/mol. Its IUPAC name is [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid
• PubChem CID: 168917535
• Molecular Formula: C62H76ClN6O17P
• Molecular Weight: 1243.74 g/mol
• Exact Mass: 1242.47
• IUPAC Name: [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c3ccc(-c4ccc(CP(=O)(O)O)cc4)cc3)C(C)C)cc1)[C@@]1(C)O[C@H]1[C@@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C62H76ClN6O17P/c1-34(2)53(66-56(72)44-23-21-43(22-24-44)42-19-15-40(16-20-42)33-87(78,79)80)57(73)64-37(5)55(71)65-45-25-17-39(18-26-45)32-83-60(76)68(8)38(6)58(74)85-50-30-51(70)69(9)46-28-41(29-47(81-10)52(46)63)27-35(3)13-12-14-49(82-11)62(77)31-48(84-59(75)67-62)36(4)54-61(50,7)86-54/h12-26,28-29,34,36-38,48-50,53-54,77H,27,30-33H2,1-11H3,(H,64,73)(H,65,71)(H,66,72)(H,67,75)(H2,78,79,80)/b14-12+,35-13+/t36-,37-,38-,48?,49+,50-,53-,54-,61+,62-/m0/s1
• InChIKey: ZRTPNXWJXVNZDR-BDVVTQTHSA-N
• XLogP: 7.57
• TPSA: 310.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.74
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid (CID 168917535) is [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c3ccc(-c4ccc(CP(=O)(O)O)cc4)cc3)C(C)C)cc1)[C@@]1(C)O[C@H]1[C@@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid?

The InChIKey is ZRTPNXWJXVNZDR-BDVVTQTHSA-N. The full InChI is InChI=1S/C62H76ClN6O17P/c1-34(2)53(66-56(72)44-23-21-43(22-24-44)42-19-15-40(16-20-42)33-87(78,79)80)57(73)64-37(5)55(71)65-45-25-17-39(18-26-45)32-83-60(76)68(8)38(6)58(74)85-50-30-51(70)69(9)46-28-41(29-47(81-10)52(46)63)27-35(3)13-12-14-49(82-11)62(77)31-48(84-59(75)67-62)36(4)54-61(50,7)86-54/h12-26,28-29,34,36-38,48-50,53-54,77H,27,30-33H2,1-11H3,(H,64,73)(H,65,71)(H,66,72)(H,67,75)(H2,78,79,80)/b14-12+,35-13+/t36-,37-,38-,48?,49+,50-,53-,54-,61+,62-/m0/s1.

What are the key properties of [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid?

[4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid has a molecular weight of 1243.74 g/mol, XLogP of 7.57, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S)-1-[[(2S)-1-[4-[[[(2S)-1-[[(2S,3S,5R,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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 168917535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).