ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate

C28H44O10 — CID 102375995

IUPACethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)COC(C)(C)O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C28H44O10/c1-6-31-25(29)13-23-27(4,30)8-7-15-16(36-23)9-18-17(33-15)10-19-20(34-18)11-22-21(35-19)12-24-28(5,37-22)14-32-26(2,3)38-24/h15-24,30H,6-14H2,1-5H3/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,27+,28+/m0/s1
InChIKeyLHUTUDOUILSDTE-BJLXUYTOSA-N
MW540.65 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate

ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate (PubChem CID 102375995) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate
PubChem CID102375995
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Nameethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)COC(C)(C)O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C28H44O10/c1-6-31-25(29)13-23-27(4,30)8-7-15-16(36-23)9-18-17(33-15)10-19-20(34-18)11-22-21(35-19)12-24-28(5,37-22)14-32-26(2,3)38-24/h15-24,30H,6-14H2,1-5H3/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,27+,28+/m0/s1
InChIKeyLHUTUDOUILSDTE-BJLXUYTOSA-N
XLogP2.41
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate (CID 102375995) is ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@]6(C)COC(C)(C)O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2CC[C@@]1(C)O.
What is the InChIKey of ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate?
The InChIKey is LHUTUDOUILSDTE-BJLXUYTOSA-N. The full InChI is InChI=1S/C28H44O10/c1-6-31-25(29)13-23-27(4,30)8-7-15-16(36-23)9-18-17(33-15)10-19-20(34-18)11-22-21(35-19)12-24-28(5,37-22)14-32-26(2,3)38-24/h15-24,30H,6-14H2,1-5H3/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,27+,28+/m0/s1.
What are the key properties of ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate?
ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate has a molecular weight of 540.65 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S,5R,7S,8R,11S,13R,15S,17R,19S,24R,26S)-8-hydroxy-8,21,21,24-tetramethyl-2,6,12,16,20,22,25-heptaoxahexacyclo[13.12.0.03,13.05,11.017,26.019,24]heptacosan-7-yl]acetate is sourced from PubChem (CID 102375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).