[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate

C24H34O8 — CID 162864954

IUPAC[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
SMILESCCOC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O
InChIInChI=1S/C24H34O8/c1-4-29-10-15-14-5-6-16-23(9-14,19(15)26)21(28)32-17-7-8-22(3,11-30-13(2)25)18-20(27)31-12-24(16,17)18/h14-18,20,27H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,20-,22+,23+,24-/m1/s1
InChIKeyMWNDFWLIFSQFOP-YJZZZSPHSA-N
MW450.53 g/mol
LogP1.86
Rot. Bonds5

About [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate

[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate (PubChem CID 162864954) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
PubChem CID162864954
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
SMILESCCOC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O
InChIInChI=1S/C24H34O8/c1-4-29-10-15-14-5-6-16-23(9-14,19(15)26)21(28)32-17-7-8-22(3,11-30-13(2)25)18-20(27)31-12-24(16,17)18/h14-18,20,27H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,20-,22+,23+,24-/m1/s1
InChIKeyMWNDFWLIFSQFOP-YJZZZSPHSA-N
XLogP1.86
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate?
The IUPAC name of [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate (CID 162864954) is [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate?
The canonical SMILES for [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate is CCOC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O.
What is the InChIKey of [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate?
The InChIKey is MWNDFWLIFSQFOP-YJZZZSPHSA-N. The full InChI is InChI=1S/C24H34O8/c1-4-29-10-15-14-5-6-16-23(9-14,19(15)26)21(28)32-17-7-8-22(3,11-30-13(2)25)18-20(27)31-12-24(16,17)18/h14-18,20,27H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,20-,22+,23+,24-/m1/s1.
What are the key properties of [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate?
[(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate has a molecular weight of 450.53 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate is sourced from PubChem (CID 162864954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).