[(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] 2-(4-acetylphenoxy)-2-methylpropanoate

C40H49ClN2O11 — CID 155381153

IUPAC[(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] 2-(4-acetylphenoxy)-2-methylpropanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)(C)Oc1ccc(C(C)=O)cc1)[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
InChIInChI=1S/C40H49ClN2O11/c1-22-11-10-12-31(50-9)40(48)21-30(51-37(47)42-40)23(2)35-39(6,54-35)32(20-33(45)43(7)28-18-25(17-22)19-29(49-8)34(28)41)52-36(46)38(4,5)53-27-15-13-26(14-16-27)24(3)44/h10-16,18-19,23,30-32,35,48H,17,20-21H2,1-9H3,(H,42,47)/b12-10+,22-11+/t23-,30+,31-,32+,35+,39+,40+/m1/s1
InChIKeyYLYCUFWVIDXHPP-YWLWIGHZSA-N
MW769.29 g/mol
LogP5.73
Rot. Bonds7

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] 2-(4-acetylphenoxy)-2-methylpropanoate

[(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] 2-(4-acetylphenoxy)-2-methylpropanoate (PubChem CID 155381153) has the molecular formula C40H49ClN2O11 and a molecular weight of 769.29 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] 2-(4-acetylphenoxy)-2-methylpropanoate.

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] 2-(4-acetylphenoxy)-2-methylpropanoate
PubChem CID155381153
Molecular FormulaC40H49ClN2O11
Molecular Weight769.29 g/mol
Exact Mass768.30
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] 2-(4-acetylphenoxy)-2-methylpropanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)(C)Oc1ccc(C(C)=O)cc1)[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
InChIInChI=1S/C40H49ClN2O11/c1-22-11-10-12-31(50-9)40(48)21-30(51-37(47)42-40)23(2)35-39(6,54-35)32(20-33(45)43(7)28-18-25(17-22)19-29(49-8)34(28)41)52-36(46)38(4,5)53-27-15-13-26(14-16-27)24(3)44/h10-16,18-19,23,30-32,35,48H,17,20-21H2,1-9H3,(H,42,47)/b12-10+,22-11+/t23-,30+,31-,32+,35+,39+,40+/m1/s1
InChIKeyYLYCUFWVIDXHPP-YWLWIGHZSA-N
XLogP5.73
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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] 2-(4-acetylphenoxy)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-(4-acetylphenoxy)-2-methylpropanoate?
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] 2-(4-acetylphenoxy)-2-methylpropanoate (CID 155381153) 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] 2-(4-acetylphenoxy)-2-methylpropanoate.
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] 2-(4-acetylphenoxy)-2-methylpropanoate?
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] 2-(4-acetylphenoxy)-2-methylpropanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)(C)Oc1ccc(C(C)=O)cc1)[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] 2-(4-acetylphenoxy)-2-methylpropanoate?
The InChIKey is YLYCUFWVIDXHPP-YWLWIGHZSA-N. The full InChI is InChI=1S/C40H49ClN2O11/c1-22-11-10-12-31(50-9)40(48)21-30(51-37(47)42-40)23(2)35-39(6,54-35)32(20-33(45)43(7)28-18-25(17-22)19-29(49-8)34(28)41)52-36(46)38(4,5)53-27-15-13-26(14-16-27)24(3)44/h10-16,18-19,23,30-32,35,48H,17,20-21H2,1-9H3,(H,42,47)/b12-10+,22-11+/t23-,30+,31-,32+,35+,39+,40+/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] 2-(4-acetylphenoxy)-2-methylpropanoate?
[(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] 2-(4-acetylphenoxy)-2-methylpropanoate has a molecular weight of 769.29 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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] 2-(4-acetylphenoxy)-2-methylpropanoate is sourced from PubChem (CID 155381153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).