[(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate

C52H78ClN5O15 — CID 123574431

About [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate

[(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate (PubChem CID 123574431) has the molecular formula C52H78ClN5O15 and a molecular weight of 1048.67 g/mol. Its IUPAC name is [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate
• PubChem CID: 123574431
• Molecular Formula: C52H78ClN5O15
• Molecular Weight: 1048.67 g/mol
• Exact Mass: 1047.52
• IUPAC Name: [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)OC(C)(C)C)C1CCNCC1)C1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2
• InChI: InChI=1S/C52H78ClN5O15/c1-32-13-12-14-40(67-11)52(65)31-39(70-49(64)55-52)33(2)47-51(7,73-47)41(30-44(61)57(9)37-28-35(27-32)29-38(66-10)46(37)53)71-48(63)34(3)56(8)42(59)15-16-43(60)58(36-17-20-54-21-18-36)22-24-69-26-25-68-23-19-45(62)72-50(4,5)6/h12-14,28-29,33-34,36,39-41,47,54,65H,15-27,30-31H2,1-11H3,(H,55,64)/t33-,34+,39+,40-,41+,47?,51?,52+/m1/s1
• InChIKey: CUKDXAOMJJRMBM-LAXHVMRCSA-N
• XLogP: 4.64
• TPSA: 233.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate (CID 123574431) is [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)OC(C)(C)C)C1CCNCC1)C1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2.

What is the InChIKey of [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate?

The InChIKey is CUKDXAOMJJRMBM-LAXHVMRCSA-N. The full InChI is InChI=1S/C52H78ClN5O15/c1-32-13-12-14-40(67-11)52(65)31-39(70-49(64)55-52)33(2)47-51(7,73-47)41(30-44(61)57(9)37-28-35(27-32)29-38(66-10)46(37)53)71-48(63)34(3)56(8)42(59)15-16-43(60)58(36-17-20-54-21-18-36)22-24-69-26-25-68-23-19-45(62)72-50(4,5)6/h12-14,28-29,33-34,36,39-41,47,54,65H,15-27,30-31H2,1-11H3,(H,55,64)/t33-,34+,39+,40-,41+,47?,51?,52+/m1/s1.

What are the key properties of [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate?

[(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 1048.67 g/mol, XLogP of 4.64, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,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-[methyl-[4-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl-piperidin-4-ylamino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 123574431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).