methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

C42H55N5O5 — CID 137254226

IUPACmethyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
SMILESCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)[C@H](C)[C@H]6CC)c(C)c5C(=O)N(CCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C42H55N5O5/c1-10-13-17-47-41(49)37-25(7)32-20-33-27(12-3)22(4)29(43-33)21-34-36(26(8)52-18-14-11-2)24(6)31(44-34)19-30-23(5)28(15-16-35(48)51-9)39(45-30)38(42(47)50)40(37)46-32/h19-23,26-28,43,46H,10-18H2,1-9H3/b29-21-,31-19-,33-20-,39-38+/t22-,23+,26?,27-,28+/m1/s1
InChIKeyIWMJORKECAFMRX-ZRVGNOCBSA-N
MW709.93 g/mol
LogP9.02
Rot. Bonds12

About methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (PubChem CID 137254226) has the molecular formula C42H55N5O5 and a molecular weight of 709.93 g/mol. Its IUPAC name is methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
PubChem CID137254226
Molecular FormulaC42H55N5O5
Molecular Weight709.93 g/mol
Exact Mass709.42
IUPAC Namemethyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
SMILESCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)[C@H](C)[C@H]6CC)c(C)c5C(=O)N(CCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C42H55N5O5/c1-10-13-17-47-41(49)37-25(7)32-20-33-27(12-3)22(4)29(43-33)21-34-36(26(8)52-18-14-11-2)24(6)31(44-34)19-30-23(5)28(15-16-35(48)51-9)39(45-30)38(42(47)50)40(37)46-32/h19-23,26-28,43,46H,10-18H2,1-9H3/b29-21-,31-19-,33-20-,39-38+/t22-,23+,26?,27-,28+/m1/s1
InChIKeyIWMJORKECAFMRX-ZRVGNOCBSA-N
XLogP9.02
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 59.02
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-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (CID 137254226) is methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is CCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)[C@H](C)[C@H]6CC)c(C)c5C(=O)N(CCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The InChIKey is IWMJORKECAFMRX-ZRVGNOCBSA-N. The full InChI is InChI=1S/C42H55N5O5/c1-10-13-17-47-41(49)37-25(7)32-20-33-27(12-3)22(4)29(43-33)21-34-36(26(8)52-18-14-11-2)24(6)31(44-34)19-30-23(5)28(15-16-35(48)51-9)39(45-30)38(42(47)50)40(37)46-32/h19-23,26-28,43,46H,10-18H2,1-9H3/b29-21-,31-19-,33-20-,39-38+/t22-,23+,26?,27-,28+/m1/s1.
What are the key properties of methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate has a molecular weight of 709.93 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is sourced from PubChem (CID 137254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).