2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid

C35H40N4O5 — CID 159829934

IUPAC2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid
SMILESC=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCOC=O)C(CC)=C1C
InChIInChI=1S/C35H40N4O5/c1-7-20-16(3)24-12-26-18(5)22(9-10-44-15-40)33(38-26)32-23(11-30(41)42)35(43)31-19(6)27(39-34(31)32)14-29-21(8-2)17(4)25(37-29)13-28(20)36-24/h7,12-15,18,22-23,25,34-37,43H,1,8-11H2,2-6H3,(H,41,42)/b24-12?,28-13?,29-14?,33-32-
InChIKeyHHVGSYMPKPRDLW-FBLZEEABSA-N
MW596.73 g/mol
LogP3.25
Rot. Bonds8

About 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid

2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid (PubChem CID 159829934) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid
PubChem CID159829934
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid
SMILESC=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCOC=O)C(CC)=C1C
InChIInChI=1S/C35H40N4O5/c1-7-20-16(3)24-12-26-18(5)22(9-10-44-15-40)33(38-26)32-23(11-30(41)42)35(43)31-19(6)27(39-34(31)32)14-29-21(8-2)17(4)25(37-29)13-28(20)36-24/h7,12-15,18,22-23,25,34-37,43H,1,8-11H2,2-6H3,(H,41,42)/b24-12?,28-13?,29-14?,33-32-
InChIKeyHHVGSYMPKPRDLW-FBLZEEABSA-N
XLogP3.25
TPSA136.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid?
The IUPAC name of 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid (CID 159829934) is 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid?
The canonical SMILES for 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid is C=Cc1c(C)c2[nH]c1=CC1NC(=CC3=NC4C(=C3C)C(O)C(CC(=O)O)/C4=C3/N=C(C=2)C(C)C3CCOC=O)C(CC)=C1C.
What is the InChIKey of 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid?
The InChIKey is HHVGSYMPKPRDLW-FBLZEEABSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-7-20-16(3)24-12-26-18(5)22(9-10-44-15-40)33(38-26)32-23(11-30(41)42)35(43)31-19(6)27(39-34(31)32)14-29-21(8-2)17(4)25(37-29)13-28(20)36-24/h7,12-15,18,22-23,25,34-37,43H,1,8-11H2,2-6H3,(H,41,42)/b24-12?,28-13?,29-14?,33-32-.
What are the key properties of 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid?
2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid has a molecular weight of 596.73 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-16-ethenyl-11-ethyl-22-(2-formyloxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),7,9,11,14,16,18,20(23)-nonaen-3-yl]acetic acid is sourced from PubChem (CID 159829934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).