5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

C55H70O5 — CID 2725100

IUPAC5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
InChIKeyHTJNUHSOASZVHV-UHFFFAOYSA-N
MW811.16 g/mol
LogP12.97
Rot. Bonds

About 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (PubChem CID 2725100) has the molecular formula C55H70O5 and a molecular weight of 811.16 g/mol. Its IUPAC name is 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.

Molecular Properties

Compound Name5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
PubChem CID2725100
Molecular FormulaC55H70O5
Molecular Weight811.16 g/mol
Exact Mass810.52
IUPAC Name5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
InChIKeyHTJNUHSOASZVHV-UHFFFAOYSA-N
XLogP12.97
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.16
LogP ≤ 512.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),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 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The IUPAC name of 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (CID 2725100) is 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.
What is the SMILES notation for 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The canonical SMILES for 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The InChIKey is HTJNUHSOASZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3.
What are the key properties of 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol has a molecular weight of 811.16 g/mol, XLogP of 12.97, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is sourced from PubChem (CID 2725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).