methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C49H48N6O6 — CID 136916007

About methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 136916007) has the molecular formula C49H48N6O6 and a molecular weight of 816.96 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
• PubChem CID: 136916007
• Molecular Formula: C49H48N6O6
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.36
• IUPAC Name: methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
• SMILES: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CC1=CC[C@@H]2C(=O)N(c5ccccc5)C(=O)[C@@H]2C1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C49H48N6O6/c1-8-30-24(3)35-20-37-26(5)32(17-18-41(56)61-7)44(52-37)43-45-42(27(6)38(53-45)22-40-31(9-2)25(4)36(51-40)21-39(30)50-35)48(59)54(49(43)60)23-28-15-16-33-34(19-28)47(58)55(46(33)57)29-13-11-10-12-14-29/h8,10-15,20-22,26,32-34,52-53H,1,9,16-19,23H2,2-7H3/b37-20-,39-21-,40-22-,44-43+/t26-,32-,33-,34+/m0/s1
• InChIKey: KGPFOMMULAEPBU-RIUIBZOVSA-N
• XLogP: 8.77
• TPSA: 158.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?

The IUPAC name of methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 136916007) is methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

What is the SMILES notation for methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?

The canonical SMILES for methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CC1=CC[C@@H]2C(=O)N(c5ccccc5)C(=O)[C@@H]2C1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?

The InChIKey is KGPFOMMULAEPBU-RIUIBZOVSA-N. The full InChI is InChI=1S/C49H48N6O6/c1-8-30-24(3)35-20-37-26(5)32(17-18-41(56)61-7)44(52-37)43-45-42(27(6)38(53-45)22-40-31(9-2)25(4)36(51-40)21-39(30)50-35)48(59)54(49(43)60)23-28-15-16-33-34(19-28)47(58)55(46(33)57)29-13-11-10-12-14-29/h8,10-15,20-22,26,32-34,52-53H,1,9,16-19,23H2,2-7H3/b37-20-,39-21-,40-22-,44-43+/t26-,32-,33-,34+/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?

methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 816.96 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-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),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 136916007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).