methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate

C23H32O6 — CID 162641674

IUPACmethyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
SMILESCOC(=O)C12CCCC3([C@H](OCCO)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C23H32O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h6,10,14-15,17,19,21,24H,3-5,7-9,11-13H2,1-2H3/t14-,15+,17+,19+,21-,22?,23?/m1/s1
InChIKeyKPHNZYDMRWKISV-DMZIABCJSA-N
MW404.50 g/mol
LogP3.28
Rot. Bonds4

About methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate

methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate (PubChem CID 162641674) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate.

Molecular Properties

Compound Namemethyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
PubChem CID162641674
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
SMILESCOC(=O)C12CCCC3([C@H](OCCO)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C23H32O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h6,10,14-15,17,19,21,24H,3-5,7-9,11-13H2,1-2H3/t14-,15+,17+,19+,21-,22?,23?/m1/s1
InChIKeyKPHNZYDMRWKISV-DMZIABCJSA-N
XLogP3.28
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate?
The IUPAC name of methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate (CID 162641674) is methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate.
What is the SMILES notation for methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate?
The canonical SMILES for methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate is COC(=O)C12CCCC3([C@H](OCCO)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23.
What is the InChIKey of methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate?
The InChIKey is KPHNZYDMRWKISV-DMZIABCJSA-N. The full InChI is InChI=1S/C23H32O6/c1-14-15-4-5-19-22(20(25)26-2)7-3-8-23(19,21(29-13-22)28-11-9-24)17(15)12-18-16(14)6-10-27-18/h6,10,14-15,17,19,21,24H,3-5,7-9,11-13H2,1-2H3/t14-,15+,17+,19+,21-,22?,23?/m1/s1.
What are the key properties of methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate?
methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate is sourced from PubChem (CID 162641674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).