[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate

C24H34O5 — CID 166440994

IUPAC[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)[C@H]2CC[C@]3(C)[C@@H]4[C@H](C[C@H]3[C@@H]2CCC(=O)C1)OC(=O)[C@H]4C
InChIInChI=1S/C24H34O5/c1-13-5-7-17(28-15(3)25)11-16(26)6-8-19-18(13)9-10-24(4)20(19)12-21-22(24)14(2)23(27)29-21/h5,14,17-22H,6-12H2,1-4H3/b13-5+/t14-,17-,18+,19+,20-,21-,22-,24-/m0/s1
InChIKeyNIBFQCWDDICKGC-SOZOVQFDSA-N
MW402.53 g/mol
LogP4.24
Rot. Bonds1

About [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate

[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate (PubChem CID 166440994) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate
PubChem CID166440994
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)[C@H]2CC[C@]3(C)[C@@H]4[C@H](C[C@H]3[C@@H]2CCC(=O)C1)OC(=O)[C@H]4C
InChIInChI=1S/C24H34O5/c1-13-5-7-17(28-15(3)25)11-16(26)6-8-19-18(13)9-10-24(4)20(19)12-21-22(24)14(2)23(27)29-21/h5,14,17-22H,6-12H2,1-4H3/b13-5+/t14-,17-,18+,19+,20-,21-,22-,24-/m0/s1
InChIKeyNIBFQCWDDICKGC-SOZOVQFDSA-N
XLogP4.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(17beta)-17-((1,3-Dioxododecyl)oxy)androst-4-en-3-one
CID 68644
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 21602071
6-beta-Hydroxykulactone
CID 6476657
Meliasenin N
CID 50900152
Meliasenin O
CID 50900242
Kulactone
CID 15560423
Dicirenone
CID 10387872
(4R,8S,9S,13R,16S)-16-hydroxy-9,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
CID 44263766
(2S,4S,7R,8S,9S,12R,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
CID 10004845
4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 12992564
Meliasenin M, (rel)-
CID 50900151

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate (CID 166440994) is [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate is CC(=O)O[C@H]1C/C=C(\C)[C@H]2CC[C@]3(C)[C@@H]4[C@H](C[C@H]3[C@@H]2CCC(=O)C1)OC(=O)[C@H]4C.
What is the InChIKey of [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate?
The InChIKey is NIBFQCWDDICKGC-SOZOVQFDSA-N. The full InChI is InChI=1S/C24H34O5/c1-13-5-7-17(28-15(3)25)11-16(26)6-8-19-18(13)9-10-24(4)20(19)12-21-22(24)14(2)23(27)29-21/h5,14,17-22H,6-12H2,1-4H3/b13-5+/t14-,17-,18+,19+,20-,21-,22-,24-/m0/s1.
What are the key properties of [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate?
[(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,8R,9S,12S,13E,16S)-7,9,13-trimethyl-6,18-dioxo-5-oxatetracyclo[10.8.0.02,9.04,8]icos-13-en-16-yl] acetate is sourced from PubChem (CID 166440994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).