methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate

C36H40N4O6 — CID 90948012

About methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate

methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate (PubChem CID 90948012) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate
• PubChem CID: 90948012
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)O[C@]3(O)C(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(C)=O)[C@@H]1C
• InChI: InChI=1S/C36H40N4O6/c1-9-21-17(4)24-13-26-19(6)23(12-11-16(3)41)32(39-26)31-33-30(34(42)46-36(31,44)35(43)45-8)20(7)27(40-33)15-29-22(10-2)18(5)25(38-29)14-28(21)37-24/h9,13-15,19,23,37-40,44H,1,10-12H2,2-8H3/t19-,23-,36-/m0/s1
• InChIKey: STGFWXPRJXLZBO-UVCOJHEQSA-N
• XLogP: 3.78
• TPSA: 149.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate?

The IUPAC name of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate (CID 90948012) is methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate.

What is the SMILES notation for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate?

The canonical SMILES for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate is C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)O[C@]3(O)C(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(C)=O)[C@@H]1C.

What is the InChIKey of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate?

The InChIKey is STGFWXPRJXLZBO-UVCOJHEQSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-9-21-17(4)24-13-26-19(6)23(12-11-16(3)41)32(39-26)31-33-30(34(42)46-36(31,44)35(43)45-8)20(7)27(40-33)15-29-22(10-2)18(5)25(38-29)14-28(21)37-24/h9,13-15,19,23,37-40,44H,1,10-12H2,2-8H3/t19-,23-,36-/m0/s1.

What are the key properties of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate?

methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 3.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-23-(3-oxobutyl)-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaene-3-carboxylate is sourced from PubChem (CID 90948012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).