(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

C24H36O3 — CID 162883439

IUPAC(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESCC(=O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C24H36O3/c1-14(25)19-15(26)12-22(5)17-7-6-16-20(2,3)18(27)8-9-23(16)13-24(17,23)11-10-21(19,22)4/h15-17,19,26H,6-13H2,1-5H3/t15-,16-,17-,19-,21+,22-,23+,24-/m0/s1
InChIKeyAJTJMWNUICROTB-MEXDGMDJSA-N
MW372.55 g/mol
LogP4.55
Rot. Bonds1

About (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 162883439) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID162883439
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESCC(=O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C24H36O3/c1-14(25)19-15(26)12-22(5)17-7-6-16-20(2,3)18(27)8-9-23(16)13-24(17,23)11-10-21(19,22)4/h15-17,19,26H,6-13H2,1-5H3/t15-,16-,17-,19-,21+,22-,23+,24-/m0/s1
InChIKeyAJTJMWNUICROTB-MEXDGMDJSA-N
XLogP4.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one with MolForge

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Related Compounds

(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023427
(1R,4R,5S,6R,10R,12S,13S,16S,21S)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023426
(2R)-6-methyl-2-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-5-enal
CID 163073050
6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal
CID 14486853
(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
CID 6711550
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 163018362
(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 45271778
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The IUPAC name of (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 162883439) is (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.
What is the SMILES notation for (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The canonical SMILES for (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is CC(=O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The InChIKey is AJTJMWNUICROTB-MEXDGMDJSA-N. The full InChI is InChI=1S/C24H36O3/c1-14(25)19-15(26)12-22(5)17-7-6-16-20(2,3)18(27)8-9-23(16)13-24(17,23)11-10-21(19,22)4/h15-17,19,26H,6-13H2,1-5H3/t15-,16-,17-,19-,21+,22-,23+,24-/m0/s1.
What are the key properties of (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 372.55 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 162883439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).