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

C42H52N4O6 — CID 162639767

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

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 162639767) has the molecular formula C42H52N4O6 and a molecular weight of 708.90 g/mol. Its IUPAC name is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 162639767
• Molecular Formula: C42H52N4O6
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.39
• IUPAC Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]c(c(C)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC/C(=C/O)CCC)[C@@H]1C
• InChI: InChI=1S/C42H52N4O6/c1-9-12-25(20-47)15-16-52-35(48)14-13-28-23(6)31-17-29-21(4)26(10-2)33(43-29)18-30-22(5)27(11-3)34(44-30)19-32-24(7)36-40(46-32)37(39(28)45-31)38(41(36)49)42(50)51-8/h10,17-20,23,28,38-39,43-47,49H,2,9,11-16H2,1,3-8H3/b25-20+,30-18-,31-17-,34-19-/t23-,28-,38+,39?/m0/s1
• InChIKey: JGBJDBIGYRHLOM-KOTAAVNESA-N
• XLogP: 4.61
• TPSA: 152.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 162639767) is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

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

The canonical SMILES for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]c(c(C)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC/C(=C/O)CCC)[C@@H]1C.

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

The InChIKey is JGBJDBIGYRHLOM-KOTAAVNESA-N. The full InChI is InChI=1S/C42H52N4O6/c1-9-12-25(20-47)15-16-52-35(48)14-13-28-23(6)31-17-29-21(4)26(10-2)33(43-29)18-30-22(5)27(11-3)34(44-30)19-32-24(7)36-40(46-32)37(39(28)45-31)38(41(36)49)42(50)51-8/h10,17-20,23,28,38-39,43-47,49H,2,9,11-16H2,1,3-8H3/b25-20+,30-18-,31-17-,34-19-/t23-,28-,38+,39?/m0/s1.

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

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 708.90 g/mol, XLogP of 4.61, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 162639767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).