[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate

C28H42O4 — CID 122218814

IUPAC[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@@]132
InChIInChI=1S/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1
InChIKeySQAJVCGWBQZBLM-ULZMUMJFSA-N
MW442.64 g/mol
LogP5.47
Rot. Bonds2

About [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate

[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate (PubChem CID 122218814) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
PubChem CID122218814
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@@]132
InChIInChI=1S/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1
InChIKeySQAJVCGWBQZBLM-ULZMUMJFSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The IUPAC name of [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate (CID 122218814) is [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate.
What is the SMILES notation for [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The canonical SMILES for [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@@]132.
What is the InChIKey of [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The InChIKey is SQAJVCGWBQZBLM-ULZMUMJFSA-N. The full InChI is InChI=1S/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1.
What are the key properties of [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate has a molecular weight of 442.64 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate is sourced from PubChem (CID 122218814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).