methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C23H34O5 — CID 11165218

IUPACmethyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C[C@]3(C=C4C)[C@H](O)C[C@@H]21
InChIInChI=1S/C23H34O5/c1-13-11-23-12-15(13)16(28-14(2)24)9-18(23)21(3)7-6-8-22(4,20(26)27-5)17(21)10-19(23)25/h11,15-19,25H,6-10,12H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1
InChIKeyFFEDTPXWBKQTGX-BPEWGCAGSA-N
MW390.52 g/mol
LogP3.64
Rot. Bonds2

About methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 11165218) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID11165218
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C[C@]3(C=C4C)[C@H](O)C[C@@H]21
InChIInChI=1S/C23H34O5/c1-13-11-23-12-15(13)16(28-14(2)24)9-18(23)21(3)7-6-8-22(4,20(26)27-5)17(21)10-19(23)25/h11,15-19,25H,6-10,12H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1
InChIKeyFFEDTPXWBKQTGX-BPEWGCAGSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 11165218) is methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C[C@]3(C=C4C)[C@H](O)C[C@@H]21.
What is the InChIKey of methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is FFEDTPXWBKQTGX-BPEWGCAGSA-N. The full InChI is InChI=1S/C23H34O5/c1-13-11-23-12-15(13)16(28-14(2)24)9-18(23)21(3)7-6-8-22(4,20(26)27-5)17(21)10-19(23)25/h11,15-19,25H,6-10,12H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1.
What are the key properties of methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 11165218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).