2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide

C36H51N3O7 — CID 71018977

IUPAC2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide
SMILESCOCC/N=C1/C=C2[C@@](OC(C)C)(CCC3(C)[C@@]4(C)c5[nH]c6ccccc6c5CC4C[C@H](OCC(=O)NCCOC)[C@@]23O)OC1C
InChIInChI=1S/C36H51N3O7/c1-22(2)45-35-13-12-33(4)34(5)24(18-26-25-10-8-9-11-27(25)39-32(26)34)19-30(44-21-31(40)38-15-17-43-7)36(33,41)29(35)20-28(23(3)46-35)37-14-16-42-6/h8-11,20,22-24,30,39,41H,12-19,21H2,1-7H3,(H,38,40)/b37-28-/t23?,24?,30-,33?,34+,35+,36-/m0/s1
InChIKeyUNSJGWMZMAOCMJ-NANFVAQSSA-N
MW637.82 g/mol
LogP4.23
Rot. Bonds11

About 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide

2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide (PubChem CID 71018977) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide
PubChem CID71018977
Molecular FormulaC36H51N3O7
Molecular Weight637.82 g/mol
Exact Mass637.37
IUPAC Name2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide
SMILESCOCC/N=C1/C=C2[C@@](OC(C)C)(CCC3(C)[C@@]4(C)c5[nH]c6ccccc6c5CC4C[C@H](OCC(=O)NCCOC)[C@@]23O)OC1C
InChIInChI=1S/C36H51N3O7/c1-22(2)45-35-13-12-33(4)34(5)24(18-26-25-10-8-9-11-27(25)39-32(26)34)19-30(44-21-31(40)38-15-17-43-7)36(33,41)29(35)20-28(23(3)46-35)37-14-16-42-6/h8-11,20,22-24,30,39,41H,12-19,21H2,1-7H3,(H,38,40)/b37-28-/t23?,24?,30-,33?,34+,35+,36-/m0/s1
InChIKeyUNSJGWMZMAOCMJ-NANFVAQSSA-N
XLogP4.23
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.82
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide (CID 71018977) is 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide is COCC/N=C1/C=C2[C@@](OC(C)C)(CCC3(C)[C@@]4(C)c5[nH]c6ccccc6c5CC4C[C@H](OCC(=O)NCCOC)[C@@]23O)OC1C.
What is the InChIKey of 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is UNSJGWMZMAOCMJ-NANFVAQSSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-22(2)45-35-13-12-33(4)34(5)24(18-26-25-10-8-9-11-27(25)39-32(26)34)19-30(44-21-31(40)38-15-17-43-7)36(33,41)29(35)20-28(23(3)46-35)37-14-16-42-6/h8-11,20,22-24,30,39,41H,12-19,21H2,1-7H3,(H,38,40)/b37-28-/t23?,24?,30-,33?,34+,35+,36-/m0/s1.
What are the key properties of 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide?
2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 637.82 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 71018977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).