methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

C40H46N4O7 — CID 138403200

About methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 138403200) has the molecular formula C40H46N4O7 and a molecular weight of 694.83 g/mol. Its IUPAC name is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 138403200
• Molecular Formula: C40H46N4O7
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.34
• IUPAC Name: methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3CC)=C\2)[C@@H](CCC(=O)O[C@@H](O)C=C(C)C)[C@@H]1C
• InChI: InChI=1S/C40H46N4O7/c1-9-22-19(5)26-14-27-20(6)24(11-12-32(46)51-33(47)13-18(3)4)37(43-27)35-36(40(49)50-8)39(48)34-21(7)28(44-38(34)35)15-30-23(10-2)25(17-45)31(42-30)16-29(22)41-26/h9,13-17,20,24,33,36-37,41-45,47H,1,10-12H2,2-8H3/b25-17-,27-14-,28-15-,31-16-/t20-,24-,33+,36+,37?/m0/s1
• InChIKey: OULAVHROWCGISX-UYVDJNEWSA-N
• XLogP: 2.77
• TPSA: 169.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 138403200) is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3CC)=C\2)[C@@H](CCC(=O)O[C@@H](O)C=C(C)C)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The InChIKey is OULAVHROWCGISX-UYVDJNEWSA-N. The full InChI is InChI=1S/C40H46N4O7/c1-9-22-19(5)26-14-27-20(6)24(11-12-32(46)51-33(47)13-18(3)4)37(43-27)35-36(40(49)50-8)39(48)34-21(7)28(44-38(34)35)15-30-23(10-2)25(17-45)31(42-30)16-29(22)41-26/h9,13-17,20,24,33,36-37,41-45,47H,1,10-12H2,2-8H3/b25-17-,27-14-,28-15-,31-16-/t20-,24-,33+,36+,37?/m0/s1.

What are the key properties of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 694.83 g/mol, XLogP of 2.77, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(1R)-1-hydroxy-3-methylbut-2-enoxy]-3-oxopropyl]-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 138403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).