methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate

C34H58N4O3 — CID 123652422

IUPACmethyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate
SMILESC=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)[C@@H](C)C4CCC(=O)OC)C(CC)C3C
InChIInChI=1S/C34H58N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,16-30,32-39H,1,9-15H2,2-7H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?,33?,34?/m0/s1
InChIKeyVNCWABBFPXUVKZ-ZCCQYCHHSA-N
MW570.86 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate

methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate (PubChem CID 123652422) has the molecular formula C34H58N4O3 and a molecular weight of 570.86 g/mol. Its IUPAC name is methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate
PubChem CID123652422
Molecular FormulaC34H58N4O3
Molecular Weight570.86 g/mol
Exact Mass570.45
IUPAC Namemethyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate
SMILESC=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)[C@@H](C)C4CCC(=O)OC)C(CC)C3C
InChIInChI=1S/C34H58N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,16-30,32-39H,1,9-15H2,2-7H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?,33?,34?/m0/s1
InChIKeyVNCWABBFPXUVKZ-ZCCQYCHHSA-N
XLogP3.47
TPSA94.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.86
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate?
The IUPAC name of methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate (CID 123652422) is methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate?
The canonical SMILES for methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate is C=CC1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)[C@@H](C)C4CCC(=O)OC)C(CC)C3C.
What is the InChIKey of methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate?
The InChIKey is VNCWABBFPXUVKZ-ZCCQYCHHSA-N. The full InChI is InChI=1S/C34H58N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,16-30,32-39H,1,9-15H2,2-7H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32?,33?,34?/m0/s1.
What are the key properties of methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate?
methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate has a molecular weight of 570.86 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoate is sourced from PubChem (CID 123652422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).