[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate

C22H28O5 — CID 102157362

IUPAC[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate
SMILESC=C1[C@@H]2CC3[C@]45CCC[C@@](C)(C=O)C4C[C@@H](OC(C)=O)[C@]3([C@H](C2)C5=O)[C@H]1O
InChIInChI=1S/C22H28O5/c1-11-13-7-14-19(26)21-6-4-5-20(3,10-23)15(21)9-17(27-12(2)24)22(14,18(11)25)16(21)8-13/h10,13-18,25H,1,4-9H2,2-3H3/t13-,14+,15?,16?,17+,18-,20-,21-,22+/m0/s1
InChIKeyZDNMDOAXDDWWQL-RPTHVZPXSA-N
MW372.46 g/mol
LogP2.46
Rot. Bonds2

About [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate

[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate (PubChem CID 102157362) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate.

Molecular Properties

Compound Name[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate
PubChem CID102157362
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate
SMILESC=C1[C@@H]2CC3[C@]45CCC[C@@](C)(C=O)C4C[C@@H](OC(C)=O)[C@]3([C@H](C2)C5=O)[C@H]1O
InChIInChI=1S/C22H28O5/c1-11-13-7-14-19(26)21-6-4-5-20(3,10-23)15(21)9-17(27-12(2)24)22(14,18(11)25)16(21)8-13/h10,13-18,25H,1,4-9H2,2-3H3/t13-,14+,15?,16?,17+,18-,20-,21-,22+/m0/s1
InChIKeyZDNMDOAXDDWWQL-RPTHVZPXSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate with MolForge

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Related Compounds

(5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl) acetate
CID 163043797
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
(3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14414560
2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 14563769
[(3R)-5-[(1S,4aS,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162903861
[(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
CID 162945618
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
[(1S,1'R,3'S,5R,6S,7S,9R,11R)-3'-acetyloxy-7,11-dihydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
CID 52914682
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] prop-2-enoate
CID 121444925

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate?
The IUPAC name of [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate (CID 102157362) is [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate.
What is the SMILES notation for [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate?
The canonical SMILES for [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate is C=C1[C@@H]2CC3[C@]45CCC[C@@](C)(C=O)C4C[C@@H](OC(C)=O)[C@]3([C@H](C2)C5=O)[C@H]1O.
What is the InChIKey of [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate?
The InChIKey is ZDNMDOAXDDWWQL-RPTHVZPXSA-N. The full InChI is InChI=1S/C22H28O5/c1-11-13-7-14-19(26)21-6-4-5-20(3,10-23)15(21)9-17(27-12(2)24)22(14,18(11)25)16(21)8-13/h10,13-18,25H,1,4-9H2,2-3H3/t13-,14+,15?,16?,17+,18-,20-,21-,22+/m0/s1.
What are the key properties of [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate?
[(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate has a molecular weight of 372.46 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,8R,9R,10S,12R,14S)-5-formyl-10-hydroxy-5-methyl-11-methylidene-15-oxo-8-pentacyclo[10.3.2.01,6.09,14.09,16]heptadecanyl] acetate is sourced from PubChem (CID 102157362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).