methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate

C55H76O6 — CID 132563839

IUPACmethyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C55H76O6/c1-17-19-21-60-50-39-24-38-29-44(53(6,7)8)28-37(49(38)59-20-18-2)22-35-26-43(52(3,4)5)27-36(48(35)58-16)23-41-32-46(55(12,13)14)33-42(51(41)61-34-47(56)57-15)25-40(50)31-45(30-39)54(9,10)11/h26-33H,17-25,34H2,1-16H3
InChIKeyRHFDFPUFDSCLFB-UHFFFAOYSA-N
MW833.21 g/mol
LogP13.08
Rot. Bonds11

About methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate

methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate (PubChem CID 132563839) has the molecular formula C55H76O6 and a molecular weight of 833.21 g/mol. Its IUPAC name is methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate
PubChem CID132563839
Molecular FormulaC55H76O6
Molecular Weight833.21 g/mol
Exact Mass832.56
IUPAC Namemethyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C55H76O6/c1-17-19-21-60-50-39-24-38-29-44(53(6,7)8)28-37(49(38)59-20-18-2)22-35-26-43(52(3,4)5)27-36(48(35)58-16)23-41-32-46(55(12,13)14)33-42(51(41)61-34-47(56)57-15)25-40(50)31-45(30-39)54(9,10)11/h26-33H,17-25,34H2,1-16H3
InChIKeyRHFDFPUFDSCLFB-UHFFFAOYSA-N
XLogP13.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.21
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate?
The IUPAC name of methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate (CID 132563839) is methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate.
What is the SMILES notation for methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate?
The canonical SMILES for methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate is CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.
What is the InChIKey of methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate?
The InChIKey is RHFDFPUFDSCLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76O6/c1-17-19-21-60-50-39-24-38-29-44(53(6,7)8)28-37(49(38)59-20-18-2)22-35-26-43(52(3,4)5)27-36(48(35)58-16)23-41-32-46(55(12,13)14)33-42(51(41)61-34-47(56)57-15)25-40(50)31-45(30-39)54(9,10)11/h26-33H,17-25,34H2,1-16H3.
What are the key properties of methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate?
methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate has a molecular weight of 833.21 g/mol, XLogP of 13.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate is sourced from PubChem (CID 132563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).