ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate

C22H34O8 — CID 101130213

IUPACethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H]3O[C@H]4CC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2C[C@]1(C)O
InChIInChI=1S/C22H34O8/c1-5-26-18(23)9-16-21(3,25)11-15-14(28-16)8-12(2)20-13(27-15)6-7-22(4)17(29-20)10-19(24)30-22/h12-17,20,25H,5-11H2,1-4H3/t12-,13+,14-,15-,16+,17-,20+,21-,22-/m0/s1
InChIKeyNZBBCUDIKCJXDX-CXAKECIOSA-N
MW426.51 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate

ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate (PubChem CID 101130213) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
PubChem CID101130213
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Nameethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H]3O[C@H]4CC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2C[C@]1(C)O
InChIInChI=1S/C22H34O8/c1-5-26-18(23)9-16-21(3,25)11-15-14(28-16)8-12(2)20-13(27-15)6-7-22(4)17(29-20)10-19(24)30-22/h12-17,20,25H,5-11H2,1-4H3/t12-,13+,14-,15-,16+,17-,20+,21-,22-/m0/s1
InChIKeyNZBBCUDIKCJXDX-CXAKECIOSA-N
XLogP1.89
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate (CID 101130213) is ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate is CCOC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H]3O[C@H]4CC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2C[C@]1(C)O.
What is the InChIKey of ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate?
The InChIKey is NZBBCUDIKCJXDX-CXAKECIOSA-N. The full InChI is InChI=1S/C22H34O8/c1-5-26-18(23)9-16-21(3,25)11-15-14(28-16)8-12(2)20-13(27-15)6-7-22(4)17(29-20)10-19(24)30-22/h12-17,20,25H,5-11H2,1-4H3/t12-,13+,14-,15-,16+,17-,20+,21-,22-/m0/s1.
What are the key properties of ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate?
ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate has a molecular weight of 426.51 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S,5S,6R,8S,10S,11R,13S,17S)-5-hydroxy-5,10,17-trimethyl-15-oxo-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-6-yl]acetate is sourced from PubChem (CID 101130213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).