ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C23H36O4 — CID 44590790

IUPACethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)C4=O
InChIInChI=1S/C23H36O4/c1-5-27-19(26)22(4)10-6-9-21(3)16(22)8-12-23-14-20(2,11-7-17(21)23)18(25)15(23)13-24/h15-17,24H,5-14H2,1-4H3/t15-,16+,17+,20+,21-,22-,23-/m1/s1
InChIKeyNCBNKUDLJLORAA-UQRNBJPMSA-N
MW376.54 g/mol
LogP4.14
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 44590790) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID44590790
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)C4=O
InChIInChI=1S/C23H36O4/c1-5-27-19(26)22(4)10-6-9-21(3)16(22)8-12-23-14-20(2,11-7-17(21)23)18(25)15(23)13-24/h15-17,24H,5-14H2,1-4H3/t15-,16+,17+,20+,21-,22-,23-/m1/s1
InChIKeyNCBNKUDLJLORAA-UQRNBJPMSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 44590790) is ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)C4=O.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is NCBNKUDLJLORAA-UQRNBJPMSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-27-19(26)22(4)10-6-9-21(3)16(22)8-12-23-14-20(2,11-7-17(21)23)18(25)15(23)13-24/h15-17,24H,5-14H2,1-4H3/t15-,16+,17+,20+,21-,22-,23-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 44590790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).