[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate

C24H34O5 — CID 164673660

IUPAC[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
SMILESCC(=O)O[C@@]1(C)[C@@H]2C[C@H](O)C=C2CC[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C24H34O5/c1-12-21-20(28-22(12)27)11-19-16-6-5-14-9-15(26)10-18(14)24(4,29-13(2)25)17(16)7-8-23(19,21)3/h9,12,15-21,26H,5-8,10-11H2,1-4H3/t12-,15+,16+,17-,18+,19-,20-,21-,23-,24+/m0/s1
InChIKeyXUSFGGHIZMVYPX-TVYUKZETSA-N
MW402.53 g/mol
LogP3.64
Rot. Bonds1

About [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate

[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate (PubChem CID 164673660) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
PubChem CID164673660
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
SMILESCC(=O)O[C@@]1(C)[C@@H]2C[C@H](O)C=C2CC[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C24H34O5/c1-12-21-20(28-22(12)27)11-19-16-6-5-14-9-15(26)10-18(14)24(4,29-13(2)25)17(16)7-8-23(19,21)3/h9,12,15-21,26H,5-8,10-11H2,1-4H3/t12-,15+,16+,17-,18+,19-,20-,21-,23-,24+/m0/s1
InChIKeyXUSFGGHIZMVYPX-TVYUKZETSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
CID 71770098
16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 162859571
(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 102228999
(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
CID 73356967
[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
CID 101432192
[(1S,2S,4S,4'R,6R,8S,9R,10S,13S,14R,17S)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-6,2'-oxolane]-17-yl] acetate
CID 10790556
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate?
The IUPAC name of [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate (CID 164673660) is [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate is CC(=O)O[C@@]1(C)[C@@H]2C[C@H](O)C=C2CC[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]21.
What is the InChIKey of [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate?
The InChIKey is XUSFGGHIZMVYPX-TVYUKZETSA-N. The full InChI is InChI=1S/C24H34O5/c1-12-21-20(28-22(12)27)11-19-16-6-5-14-9-15(26)10-18(14)24(4,29-13(2)25)17(16)7-8-23(19,21)3/h9,12,15-21,26H,5-8,10-11H2,1-4H3/t12-,15+,16+,17-,18+,19-,20-,21-,23-,24+/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate?
[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate is sourced from PubChem (CID 164673660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).