[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate

C22H36O3 — CID 163023701

IUPAC[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(C)C)[C@H]2[C@H]3[C@H](O)[C@]4(C)C[C@@H]4C[C@]3(C)CC[C@]21C
InChIInChI=1S/C22H36O3/c1-12(2)15-9-16(25-13(3)23)21(5)8-7-20(4)10-14-11-22(14,6)19(24)18(20)17(15)21/h12,14-19,24H,7-11H2,1-6H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyQORJGWVZZQZTGR-DPZUCKTFSA-N
MW348.53 g/mol
LogP4.42
Rot. Bonds2

About [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate

[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate (PubChem CID 163023701) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
PubChem CID163023701
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(C)C)[C@H]2[C@H]3[C@H](O)[C@]4(C)C[C@@H]4C[C@]3(C)CC[C@]21C
InChIInChI=1S/C22H36O3/c1-12(2)15-9-16(25-13(3)23)21(5)8-7-20(4)10-14-11-22(14,6)19(24)18(20)17(15)21/h12,14-19,24H,7-11H2,1-6H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyQORJGWVZZQZTGR-DPZUCKTFSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate with MolForge

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Related Compounds

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CID 162983401
[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
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(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[(3R,4S,6R,7S,9S,10S,11R)-9,11-dihydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-1(14)-enyl] acetate
CID 162947259
[(3R,3aS,5aR,6R,9S,9aR,10aR)-9-hydroxy-5a,9-dimethyl-10-methylidene-3-propan-2-yl-2,3,3a,4,5,6,7,8,9a,10a-decahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162902200
[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 163082301
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785
[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
CID 162999790
[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88624356

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate?
The IUPAC name of [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate (CID 163023701) is [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate.
What is the SMILES notation for [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate?
The canonical SMILES for [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate is CC(=O)O[C@H]1C[C@@H](C(C)C)[C@H]2[C@H]3[C@H](O)[C@]4(C)C[C@@H]4C[C@]3(C)CC[C@]21C.
What is the InChIKey of [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate?
The InChIKey is QORJGWVZZQZTGR-DPZUCKTFSA-N. The full InChI is InChI=1S/C22H36O3/c1-12(2)15-9-16(25-13(3)23)21(5)8-7-20(4)10-14-11-22(14,6)19(24)18(20)17(15)21/h12,14-19,24H,7-11H2,1-6H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate?
[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate has a molecular weight of 348.53 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate is sourced from PubChem (CID 163023701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).