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

C29H44O4 — CID 16680049

IUPAC[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]45C[C@@H](O)[C@H]4C(C(C)=O)=CC[C@H]5[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyCAMNRSFPFNRTLQ-JYDWNUQHSA-N
MW456.67 g/mol
LogP5.86
Rot. Bonds3

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

[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate (PubChem CID 16680049) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
PubChem CID16680049
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]45C[C@@H](O)[C@H]4C(C(C)=O)=CC[C@H]5[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyCAMNRSFPFNRTLQ-JYDWNUQHSA-N
XLogP5.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-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,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The IUPAC name of [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate (CID 16680049) is [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate.
What is the SMILES notation for [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The canonical SMILES for [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]45C[C@@H](O)[C@H]4C(C(C)=O)=CC[C@H]5[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
The InChIKey is CAMNRSFPFNRTLQ-JYDWNUQHSA-N. The full InChI is InChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate?
[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate has a molecular weight of 456.67 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate is sourced from PubChem (CID 16680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).