methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate

C78H90N10O8 — CID 135926084

About methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate (PubChem CID 135926084) has the molecular formula C78H90N10O8 and a molecular weight of 1295.64 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate
• PubChem CID: 135926084
• Molecular Formula: C78H90N10O8
• Molecular Weight: 1295.64 g/mol
• Exact Mass: 1294.69
• IUPAC Name: methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate
• SMILES: CCCCCCN1C(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)c(/C=C/c1c(C)c2cc5nc(c6c7[nH]c(cc8nc(cc1[nH]2)C(C)=C8CC)c(C)c7C(=O)N(CCCCCC)C6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC
• InChI: InChI=1S/C78H90N10O8/c1-15-19-21-23-31-87-75(91)67-45(11)59-37-61-47(17-3)39(5)55(79-61)35-63-49(41(7)53(81-63)33-57-43(9)51(27-29-65(89)95-13)71(83-57)69(77(87)93)73(67)85-59)25-26-50-42(8)54-34-58-44(10)52(28-30-66(90)96-14)72(84-58)70-74-68(76(92)88(78(70)94)32-24-22-20-16-2)46(12)60(86-74)38-62-48(18-4)40(6)56(80-62)36-64(50)82-54/h25-26,33-38,43-44,51-52,81-82,85-86H,15-24,27-32H2,1-14H3/b26-25+,53-33-,54-34-,55-35-,56-36-,57-33-,58-34-,59-37-,60-38-,61-37-,62-38-,63-35-,64-36-,71-69+,72-70+/t43-,44-,51-,52-/m0/s1
• InChIKey: OWEWWTUGGVZELQ-UQBWQUMVSA-N
• XLogP: 17.06
• TPSA: 242.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.64
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate?

The IUPAC name of methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate (CID 135926084) is methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate.

What is the SMILES notation for methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate?

The canonical SMILES for methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate is CCCCCCN1C(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)c(/C=C/c1c(C)c2cc5nc(c6c7[nH]c(cc8nc(cc1[nH]2)C(C)=C8CC)c(C)c7C(=O)N(CCCCCC)C6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC.

What is the InChIKey of methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate?

The InChIKey is OWEWWTUGGVZELQ-UQBWQUMVSA-N. The full InChI is InChI=1S/C78H90N10O8/c1-15-19-21-23-31-87-75(91)67-45(11)59-37-61-47(17-3)39(5)55(79-61)35-63-49(41(7)53(81-63)33-57-43(9)51(27-29-65(89)95-13)71(83-57)69(77(87)93)73(67)85-59)25-26-50-42(8)54-34-58-44(10)52(28-30-66(90)96-14)72(84-58)70-74-68(76(92)88(78(70)94)32-24-22-20-16-2)46(12)60(86-74)38-62-48(18-4)40(6)56(80-62)36-64(50)82-54/h25-26,33-38,43-44,51-52,81-82,85-86H,15-24,27-32H2,1-14H3/b26-25+,53-33-,54-34-,55-35-,56-36-,57-33-,58-34-,59-37-,60-38-,61-37-,62-38-,63-35-,64-36-,71-69+,72-70+/t43-,44-,51-,52-/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate?

methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate has a molecular weight of 1295.64 g/mol, XLogP of 17.06, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(22S,23S)-12-ethyl-17-[(E)-2-[(22S,23S)-12-ethyl-4-hexyl-23-(3-methoxy-3-oxopropyl)-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-17-yl]ethenyl]-4-hexyl-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(24),2(7),6(27),9,11(26),12,14,16,18,20-decaen-23-yl]propanoate is sourced from PubChem (CID 135926084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).