[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate

C25H38O5 — CID 44584558

IUPAC[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
SMILESC=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)CC)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O
InChIInChI=1S/C25H38O5/c1-6-22(28)30-21-9-10-23(4)18-8-7-17-13-25(18,12-15(17)2)20(27)11-19(23)24(21,5)14-29-16(3)26/h17-21,27H,2,6-14H2,1,3-5H3/t17-,18-,19+,20-,21+,23-,24+,25+/m0/s1
InChIKeySJIVEKNBRDKRSA-SPZQQDFNSA-N
MW418.57 g/mol
LogP4.42
Rot. Bonds4

About [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate

[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate (PubChem CID 44584558) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
PubChem CID44584558
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
SMILESC=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)CC)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O
InChIInChI=1S/C25H38O5/c1-6-22(28)30-21-9-10-23(4)18-8-7-17-13-25(18,12-15(17)2)20(27)11-19(23)24(21,5)14-29-16(3)26/h17-21,27H,2,6-14H2,1,3-5H3/t17-,18-,19+,20-,21+,23-,24+,25+/m0/s1
InChIKeySJIVEKNBRDKRSA-SPZQQDFNSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate with MolForge

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Related Compounds

(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
CID 5216820
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
CID 25054090
4-[[(1S,4S,5R,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-4-oxobutanoic acid
CID 101289623
(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 4138497
(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963415
6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413
[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
CID 177476306
(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 159796154
[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
CID 85090736
[(1R,2S,5S,6R,7R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
CID 10507479
[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] propanoate
CID 11762657

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate?
The IUPAC name of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate (CID 44584558) is [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate.
What is the SMILES notation for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate?
The canonical SMILES for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate is C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)CC)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O.
What is the InChIKey of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate?
The InChIKey is SJIVEKNBRDKRSA-SPZQQDFNSA-N. The full InChI is InChI=1S/C25H38O5/c1-6-22(28)30-21-9-10-23(4)18-8-7-17-13-25(18,12-15(17)2)20(27)11-19(23)24(21,5)14-29-16(3)26/h17-21,27H,2,6-14H2,1,3-5H3/t17-,18-,19+,20-,21+,23-,24+,25+/m0/s1.
What are the key properties of [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate?
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate has a molecular weight of 418.57 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate is sourced from PubChem (CID 44584558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).