ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate

C32H58O4 — CID 165004692

IUPACethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate
SMILESCCCC[C@@H](O)CCC[C@H]1CC2CCCC[C@@H]3C(CC[C@@H]3[C@H](C)CCC(=O)OCC)C2C(O)[C@@H]1CC
InChIInChI=1S/C32H58O4/c1-5-8-14-25(33)15-11-13-23-21-24-12-9-10-16-28-27(22(4)17-20-30(34)36-7-3)18-19-29(28)31(24)32(35)26(23)6-2/h22-29,31-33,35H,5-21H2,1-4H3/t22-,23+,24?,25-,26-,27-,28+,29?,31?,32?/m1/s1
InChIKeyITYSIMQOOKKRIQ-XKUYMOELSA-N
MW506.81 g/mol
LogP7.54
Rot. Bonds13

About ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate

ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate (PubChem CID 165004692) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate
PubChem CID165004692
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Nameethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate
SMILESCCCC[C@@H](O)CCC[C@H]1CC2CCCC[C@@H]3C(CC[C@@H]3[C@H](C)CCC(=O)OCC)C2C(O)[C@@H]1CC
InChIInChI=1S/C32H58O4/c1-5-8-14-25(33)15-11-13-23-21-24-12-9-10-16-28-27(22(4)17-20-30(34)36-7-3)18-19-29(28)31(24)32(35)26(23)6-2/h22-29,31-33,35H,5-21H2,1-4H3/t22-,23+,24?,25-,26-,27-,28+,29?,31?,32?/m1/s1
InChIKeyITYSIMQOOKKRIQ-XKUYMOELSA-N
XLogP7.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate (CID 165004692) is ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate is CCCC[C@@H](O)CCC[C@H]1CC2CCCC[C@@H]3C(CC[C@@H]3[C@H](C)CCC(=O)OCC)C2C(O)[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate?
The InChIKey is ITYSIMQOOKKRIQ-XKUYMOELSA-N. The full InChI is InChI=1S/C32H58O4/c1-5-8-14-25(33)15-11-13-23-21-24-12-9-10-16-28-27(22(4)17-20-30(34)36-7-3)18-19-29(28)31(24)32(35)26(23)6-2/h22-29,31-33,35H,5-21H2,1-4H3/t22-,23+,24?,25-,26-,27-,28+,29?,31?,32?/m1/s1.
What are the key properties of ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate?
ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate has a molecular weight of 506.81 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate is sourced from PubChem (CID 165004692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).