[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C21H32O5 — CID 163013013

IUPAC[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CCCC(=O)C[C@@H]2O[C@@H]31
InChIInChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15+,16+,17+,18-,19-,20+,21+/m1/s1
InChIKeyARTZUUBHXRPSMO-RCKBPFMOSA-N
MW364.48 g/mol
LogP3.14
Rot. Bonds1

About [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 163013013) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID163013013
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CCCC(=O)C[C@@H]2O[C@@H]31
InChIInChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15+,16+,17+,18-,19-,20+,21+/m1/s1
InChIKeyARTZUUBHXRPSMO-RCKBPFMOSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566450
[(1S,5R,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 146033142
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
[(1R,2R,3S,4S,5S,11R,14Z,17R)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 134940978
[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566458
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
CID 163014415
[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
CID 163110933
1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one
CID 163040898
[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 54478632
[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 134972723
[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate
CID 22844268

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 163013013) is [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CCCC(=O)C[C@@H]2O[C@@H]31.
What is the InChIKey of [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is ARTZUUBHXRPSMO-RCKBPFMOSA-N. The full InChI is InChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15+,16+,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 364.48 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 163013013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).