methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate

C44H58N4O6 — CID 139210942

About methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate

methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 139210942) has the molecular formula C44H58N4O6 and a molecular weight of 738.97 g/mol. Its IUPAC name is methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 139210942
• Molecular Formula: C44H58N4O6
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.44
• IUPAC Name: methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• SMILES: CCCCC/C(C)=C\COC(=O)CC[C@H]1[C@H](C)/C2=C/c3[nH]c(c(C(C)=O)c3C)/C=C3\N/C(=C\c4[nH]c5c(c4C)=C(O)[C@H](C(=O)OC)C=5[C@@H]1N2)[C@H](CC)[C@H]3C
• InChI: InChI=1S/C44H58N4O6/c1-10-12-13-14-22(3)17-18-54-36(50)16-15-29-24(5)31-19-32-25(6)37(27(8)49)35(46-32)21-30-23(4)28(11-2)34(45-30)20-33-26(7)38-42(48-33)39(41(29)47-31)40(43(38)51)44(52)53-9/h17,19-21,23-24,28-29,40-41,45-48,51H,10-16,18H2,1-9H3/b22-17-,30-21-,31-19-,34-20-/t23-,24+,28-,29+,40-,41-/m1/s1
• InChIKey: CBAXHOFQPBHESB-HTZUOMMPSA-N
• XLogP: 6.86
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 139210942) is methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is CCCCC/C(C)=C\COC(=O)CC[C@H]1[C@H](C)/C2=C/c3[nH]c(c(C(C)=O)c3C)/C=C3\N/C(=C\c4[nH]c5c(c4C)=C(O)[C@H](C(=O)OC)C=5[C@@H]1N2)[C@H](CC)[C@H]3C.

What is the InChIKey of methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?

The InChIKey is CBAXHOFQPBHESB-HTZUOMMPSA-N. The full InChI is InChI=1S/C44H58N4O6/c1-10-12-13-14-22(3)17-18-54-36(50)16-15-29-24(5)31-19-32-25(6)37(27(8)49)35(46-32)21-30-23(4)28(11-2)34(45-30)20-33-26(7)38-42(48-33)39(41(29)47-31)40(43(38)51)44(52)53-9/h17,19-21,23-24,28-29,40-41,45-48,51H,10-16,18H2,1-9H3/b22-17-,30-21-,31-19-,34-20-/t23-,24+,28-,29+,40-,41-/m1/s1.

What are the key properties of methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?

methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 738.97 g/mol, XLogP of 6.86, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 139210942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).