5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

C47H42O5 — CID 86039461

IUPAC5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(C#Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C47H42O5/c1-27-12-33-22-34-13-28(2)15-36(44(34)49)24-38-17-30(4)19-40(46(38)51)26-42-21-32(11-10-31-8-6-5-7-9-31)20-41(47(42)52)25-39-18-29(3)16-37(45(39)50)23-35(14-27)43(33)48/h5-9,12-21,48-52H,22-26H2,1-4H3
InChIKeyFTDYYNXHINZGDC-UHFFFAOYSA-N
MW686.85 g/mol
LogP9.12
Rot. Bonds

About 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (PubChem CID 86039461) has the molecular formula C47H42O5 and a molecular weight of 686.85 g/mol. Its IUPAC name is 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.

Molecular Properties

Compound Name5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
PubChem CID86039461
Molecular FormulaC47H42O5
Molecular Weight686.85 g/mol
Exact Mass686.30
IUPAC Name5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(C#Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C47H42O5/c1-27-12-33-22-34-13-28(2)15-36(44(34)49)24-38-17-30(4)19-40(46(38)51)26-42-21-32(11-10-31-8-6-5-7-9-31)20-41(47(42)52)25-39-18-29(3)16-37(45(39)50)23-35(14-27)43(33)48/h5-9,12-21,48-52H,22-26H2,1-4H3
InChIKeyFTDYYNXHINZGDC-UHFFFAOYSA-N
XLogP9.12
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 59.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The IUPAC name of 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (CID 86039461) is 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.
What is the SMILES notation for 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The canonical SMILES for 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is Cc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(C#Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The InChIKey is FTDYYNXHINZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O5/c1-27-12-33-22-34-13-28(2)15-36(44(34)49)24-38-17-30(4)19-40(46(38)51)26-42-21-32(11-10-31-8-6-5-7-9-31)20-41(47(42)52)25-39-18-29(3)16-37(45(39)50)23-35(14-27)43(33)48/h5-9,12-21,48-52H,22-26H2,1-4H3.
What are the key properties of 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol has a molecular weight of 686.85 g/mol, XLogP of 9.12, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is sourced from PubChem (CID 86039461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).