[(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

C22H34O5 — CID 162947259

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2C[C@H](O)[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]12C
InChIInChI=1S/C22H34O5/c1-11(2)15-7-20(27-14(5)23)21(6)9-17-12(3)19(25)10-22(17,26)13(4)18(24)8-16(15)21/h11,13,15-16,18,20,24,26H,7-10H2,1-6H3/t13-,15+,16-,18-,20-,21+,22+/m0/s1
InChIKeyFSHUIIVAVDOQGB-BHFBAPGTSA-N
MW378.51 g/mol
LogP3.03
Rot. Bonds2

About [(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

[(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 (PubChem CID 162947259) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162947259
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2C[C@H](O)[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]12C
InChIInChI=1S/C22H34O5/c1-11(2)15-7-20(27-14(5)23)21(6)9-17-12(3)19(25)10-22(17,26)13(4)18(24)8-16(15)21/h11,13,15-16,18,20,24,26H,7-10H2,1-6H3/t13-,15+,16-,18-,20-,21+,22+/m0/s1
InChIKeyFSHUIIVAVDOQGB-BHFBAPGTSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 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

3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977968
(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
CID 135022027
[(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
[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 16721065
[(1S,2S,12R,13S,17S)-2,17-dimethyl-6-oxo-15-propan-2-yl-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadeca-7,9(11)-dien-16-yl] acetate
CID 91120916
[(3S,4S,6R,7S,11S)-6-hydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1(14),9-dienyl] acetate
CID 162817627
[(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
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(1R,7S,9S,11S)-11-hydroxy-4,11-dimethyl-7-propan-2-yl-10-oxatricyclo[7.1.1.01,5]undec-4-en-3-one
CID 166630115
[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70388100
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
CID 162818997

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2C[C@H](O)[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is FSHUIIVAVDOQGB-BHFBAPGTSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(2)15-7-20(27-14(5)23)21(6)9-17-12(3)19(25)10-22(17,26)13(4)18(24)8-16(15)21/h11,13,15-16,18,20,24,26H,7-10H2,1-6H3/t13-,15+,16-,18-,20-,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.51 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162947259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).