ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate

C24H36O6 — CID 124922423

IUPACethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CC[C@@]2(O)C[C@@H](OC(C)=O)CC[C@@]12CO3
InChIInChI=1S/C24H36O6/c1-4-28-20(26)17-5-6-18-21(17,3)9-8-19-22-10-7-16(30-15(2)25)13-23(22,27)11-12-24(18,19)29-14-22/h16-19,27H,4-14H2,1-3H3/t16-,17-,18-,19-,21+,22+,23+,24-/m0/s1
InChIKeyBRGAXZGYAVEDMI-FLDWXCLQSA-N
MW420.55 g/mol
LogP3.39
Rot. Bonds3

About ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate

ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate (PubChem CID 124922423) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
PubChem CID124922423
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Nameethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CC[C@@]2(O)C[C@@H](OC(C)=O)CC[C@@]12CO3
InChIInChI=1S/C24H36O6/c1-4-28-20(26)17-5-6-18-21(17,3)9-8-19-22-10-7-16(30-15(2)25)13-23(22,27)11-12-24(18,19)29-14-22/h16-19,27H,4-14H2,1-3H3/t16-,17-,18-,19-,21+,22+,23+,24-/m0/s1
InChIKeyBRGAXZGYAVEDMI-FLDWXCLQSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate (CID 124922423) is ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate is CCOC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CC[C@@]2(O)C[C@@H](OC(C)=O)CC[C@@]12CO3.
What is the InChIKey of ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate?
The InChIKey is BRGAXZGYAVEDMI-FLDWXCLQSA-N. The full InChI is InChI=1S/C24H36O6/c1-4-28-20(26)17-5-6-18-21(17,3)9-8-19-22-10-7-16(30-15(2)25)13-23(22,27)11-12-24(18,19)29-14-22/h16-19,27H,4-14H2,1-3H3/t16-,17-,18-,19-,21+,22+,23+,24-/m0/s1.
What are the key properties of ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate?
ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate is sourced from PubChem (CID 124922423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).