methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate

C49H62N4O5 — CID 173466702

About methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate

methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate (PubChem CID 173466702) has the molecular formula C49H62N4O5 and a molecular weight of 787.06 g/mol. Its IUPAC name is methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate
• PubChem CID: 173466702
• Molecular Formula: C49H62N4O5
• Molecular Weight: 787.06 g/mol
• Exact Mass: 786.47
• IUPAC Name: methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)C3=C(C)O)/C=C3\N=C(C(CCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)C)=C3C)C3=c4[nH]/c(cc4C[C@@H]3C(=O)OC)=C\C1=N2
• InChI: InChI=1S/C49H62N4O5/c1-11-36-30(6)39-26-43-45(33(9)54)32(8)41(52-43)25-40-31(7)37(18-19-44(55)58-21-20-29(5)17-13-16-28(4)15-12-14-27(2)3)48(53-40)46-38(49(56)57-10)23-34-22-35(50-47(34)46)24-42(36)51-39/h20,22,24-28,38,50,54H,11-19,21,23H2,1-10H3/b29-20+,35-24-,39-26-,40-25-,45-33?/t28?,38-/m0/s1
• InChIKey: VZGQRGZHLSGSLQ-KSEPWSECSA-N
• XLogP: 9.49
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.06
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate?

The IUPAC name of methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate (CID 173466702) is methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate?

The canonical SMILES for methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate is CCC1=C(C)/C2=C/C3=NC(=C(C)C3=C(C)O)/C=C3\N=C(C(CCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)C)=C3C)C3=c4[nH]/c(cc4C[C@@H]3C(=O)OC)=C\C1=N2.

What is the InChIKey of methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate?

The InChIKey is VZGQRGZHLSGSLQ-KSEPWSECSA-N. The full InChI is InChI=1S/C49H62N4O5/c1-11-36-30(6)39-26-43-45(33(9)54)32(8)41(52-43)25-40-31(7)37(18-19-44(55)58-21-20-29(5)17-13-16-28(4)15-12-14-27(2)3)48(53-40)46-38(49(56)57-10)23-34-22-35(50-47(34)46)24-42(36)51-39/h20,22,24-28,38,50,54H,11-19,21,23H2,1-10H3/b29-20+,35-24-,39-26-,40-25-,45-33?/t28?,38-/m0/s1.

What are the key properties of methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate?

methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate has a molecular weight of 787.06 g/mol, XLogP of 9.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21-trimethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15(24),17,19,21-undecaene-3-carboxylate is sourced from PubChem (CID 173466702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).