methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate

C35H36N4O3 — CID 135543110

About methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate

methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate (PubChem CID 135543110) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
• PubChem CID: 135543110
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N=C(/C=c5\[nH]/c(c(C6CC6)c5C)=C\2)C(C)=C4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C35H36N4O3/c1-7-21-16(2)24-15-29-32(20-8-9-20)18(4)26(37-29)13-25-17(3)22(10-11-31(41)42-6)34(38-25)23-12-30(40)33-19(5)27(39-35(23)33)14-28(21)36-24/h13-15,20,37,40H,7-12H2,1-6H3/b26-13-,28-14-,29-15-,34-23-
• InChIKey: VSGFMYHEJSWUFA-PMQBSVSUSA-N
• XLogP: 5.76
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The IUPAC name of methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate (CID 135543110) is methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate.

What is the SMILES notation for methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The canonical SMILES for methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N=C(/C=c5\[nH]/c(c(C6CC6)c5C)=C\2)C(C)=C4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The InChIKey is VSGFMYHEJSWUFA-PMQBSVSUSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-7-21-16(2)24-15-29-32(20-8-9-20)18(4)26(37-29)13-25-17(3)22(10-11-31(41)42-6)34(38-25)23-12-30(40)33-19(5)27(39-35(23)33)14-28(21)36-24/h13-15,20,37,40H,7-12H2,1-6H3/b26-13-,28-14-,29-15-,34-23-.

What are the key properties of methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate has a molecular weight of 560.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(16-cyclopropyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate is sourced from PubChem (CID 135543110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).