2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride

C50H59ClN2O5 — CID 101392849

IUPAC2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC#N)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Cl)Cc1cc(C(C)(C)C)cc(c1OCC#N)C2
InChIInChI=1S/C50H59ClN2O5/c1-47(2,3)38-21-30-17-32-23-39(48(4,5)6)25-34(44(32)56-15-13-52)19-36-27-41(50(10,11)12)28-37(46(36)58-29-42(51)54)20-35-26-40(49(7,8)9)24-33(45(35)57-16-14-53)18-31(22-38)43(30)55/h21-28,55H,15-20,29H2,1-12H3
InChIKeyZZUPRAJTYUUCFO-UHFFFAOYSA-N
MW803.48 g/mol
LogP11.21
Rot. Bonds7

About 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride

2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride (PubChem CID 101392849) has the molecular formula C50H59ClN2O5 and a molecular weight of 803.48 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride.

Molecular Properties

Compound Name2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride
PubChem CID101392849
Molecular FormulaC50H59ClN2O5
Molecular Weight803.48 g/mol
Exact Mass802.41
IUPAC Name2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC#N)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Cl)Cc1cc(C(C)(C)C)cc(c1OCC#N)C2
InChIInChI=1S/C50H59ClN2O5/c1-47(2,3)38-21-30-17-32-23-39(48(4,5)6)25-34(44(32)56-15-13-52)19-36-27-41(50(10,11)12)28-37(46(36)58-29-42(51)54)20-35-26-40(49(7,8)9)24-33(45(35)57-16-14-53)18-31(22-38)43(30)55/h21-28,55H,15-20,29H2,1-12H3
InChIKeyZZUPRAJTYUUCFO-UHFFFAOYSA-N
XLogP11.21
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.48
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride?
The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride (CID 101392849) is 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride.
What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride?
The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC#N)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Cl)Cc1cc(C(C)(C)C)cc(c1OCC#N)C2.
What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride?
The InChIKey is ZZUPRAJTYUUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClN2O5/c1-47(2,3)38-21-30-17-32-23-39(48(4,5)6)25-34(44(32)56-15-13-52)19-36-27-41(50(10,11)12)28-37(46(36)58-29-42(51)54)20-35-26-40(49(7,8)9)24-33(45(35)57-16-14-53)18-31(22-38)43(30)55/h21-28,55H,15-20,29H2,1-12H3.
What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride?
2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride has a molecular weight of 803.48 g/mol, XLogP of 11.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23-tetratert-butyl-26,28-bis(cyanomethoxy)-27-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl chloride is sourced from PubChem (CID 101392849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).