(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate

C42H47ClF5N3O12 — CID 155020737

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C42H47ClF5N3O12/c1-19-10-9-11-26(59-8)42(57)18-25(60-40(56)49-42)20(2)38-41(4,63-38)27(17-29(53)51(6)23-15-22(14-19)16-24(58-7)31(23)43)61-39(55)21(3)50(5)28(52)12-13-30(54)62-37-35(47)33(45)32(44)34(46)36(37)48/h9-11,15-16,20-21,25-27,38,57H,12-14,17-18H2,1-8H3,(H,49,56)/b11-9+,19-10+/t20-,21+,25+,26-,27+,38?,41+,42+/m1/s1
InChIKeyCTNHVJRCEQPFCX-FYNHTKRXSA-N
MW916.29 g/mol
LogP5.60
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate

(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate (PubChem CID 155020737) has the molecular formula C42H47ClF5N3O12 and a molecular weight of 916.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate
PubChem CID155020737
Molecular FormulaC42H47ClF5N3O12
Molecular Weight916.29 g/mol
Exact Mass915.28
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C42H47ClF5N3O12/c1-19-10-9-11-26(59-8)42(57)18-25(60-40(56)49-42)20(2)38-41(4,63-38)27(17-29(53)51(6)23-15-22(14-19)16-24(58-7)31(23)43)61-39(55)21(3)50(5)28(52)12-13-30(54)62-37-35(47)33(45)32(44)34(46)36(37)48/h9-11,15-16,20-21,25-27,38,57H,12-14,17-18H2,1-8H3,(H,49,56)/b11-9+,19-10+/t20-,21+,25+,26-,27+,38?,41+,42+/m1/s1
InChIKeyCTNHVJRCEQPFCX-FYNHTKRXSA-N
XLogP5.60
TPSA182.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.29
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate 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 (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate (CID 155020737) is (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@]1(C)OC1[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 (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?
The InChIKey is CTNHVJRCEQPFCX-FYNHTKRXSA-N. The full InChI is InChI=1S/C42H47ClF5N3O12/c1-19-10-9-11-26(59-8)42(57)18-25(60-40(56)49-42)20(2)38-41(4,63-38)27(17-29(53)51(6)23-15-22(14-19)16-24(58-7)31(23)43)61-39(55)21(3)50(5)28(52)12-13-30(54)62-37-35(47)33(45)32(44)34(46)36(37)48/h9-11,15-16,20-21,25-27,38,57H,12-14,17-18H2,1-8H3,(H,49,56)/b11-9+,19-10+/t20-,21+,25+,26-,27+,38?,41+,42+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate has a molecular weight of 916.29 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[[(2S)-1-[[(1S,2R,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]oxy]-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 155020737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).