methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C41H51N5O5 — CID 135451877

IUPACmethyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C41H51N5O5/c1-10-12-13-14-17-46-40(48)36-24(6)31-19-32-26(11-2)21(3)28(42-32)20-33-35(25(7)50-8)23(5)30(43-33)18-29-22(4)27(15-16-34(47)51-9)38(44-29)37(41(46)49)39(36)45-31/h18-20,22,25,27,44-45H,10-17H2,1-9H3/b29-18-,32-19-,33-20-,38-37+/t22-,25?,27-/m0/s1
InChIKeyYZJQRNFWTCAORW-JRQSFDGVSA-N
MW693.89 g/mol
LogP8.67
Rot. Bonds11

About methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 135451877) has the molecular formula C41H51N5O5 and a molecular weight of 693.89 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID135451877
Molecular FormulaC41H51N5O5
Molecular Weight693.89 g/mol
Exact Mass693.39
IUPAC Namemethyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C41H51N5O5/c1-10-12-13-14-17-46-40(48)36-24(6)31-19-32-26(11-2)21(3)28(42-32)20-33-35(25(7)50-8)23(5)30(43-33)18-29-22(4)27(15-16-34(47)51-9)38(44-29)37(41(46)49)39(36)45-31/h18-20,22,25,27,44-45H,10-17H2,1-9H3/b29-18-,32-19-,33-20-,38-37+/t22-,25?,27-/m0/s1
InChIKeyYZJQRNFWTCAORW-JRQSFDGVSA-N
XLogP8.67
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 135451877) is methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is CCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC.
What is the InChIKey of methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is YZJQRNFWTCAORW-JRQSFDGVSA-N. The full InChI is InChI=1S/C41H51N5O5/c1-10-12-13-14-17-46-40(48)36-24(6)31-19-32-26(11-2)21(3)28(42-32)20-33-35(25(7)50-8)23(5)30(43-33)18-29-22(4)27(15-16-34(47)51-9)38(44-29)37(41(46)49)39(36)45-31/h18-20,22,25,27,44-45H,10-17H2,1-9H3/b29-18-,32-19-,33-20-,38-37+/t22-,25?,27-/m0/s1.
What are the key properties of methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 693.89 g/mol, XLogP of 8.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(22S,23S)-12-ethyl-4-hexyl-17-(1-methoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 135451877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).