ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate

C26H36O4 — CID 123646626

IUPACethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate
SMILESCCOC(=O)CC[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)CC1=C1C[C@@H]13
InChIInChI=1S/C26H36O4/c1-4-30-21(28)7-10-26(29)20-13-17(20)23-22-16-12-15(16)19-11-14(27)5-8-24(19,2)18(22)6-9-25(23,26)3/h16-18,20,22-23,29H,4-13H2,1-3H3/t16-,17?,18?,20-,22?,23?,24+,25-,26-/m0/s1
InChIKeyUYWFZDZSXYGVKQ-GDJJDUTJSA-N
MW412.57 g/mol
LogP4.45
Rot. Bonds4

About ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate

ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate (PubChem CID 123646626) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate
PubChem CID123646626
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Nameethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate
SMILESCCOC(=O)CC[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)CC1=C1C[C@@H]13
InChIInChI=1S/C26H36O4/c1-4-30-21(28)7-10-26(29)20-13-17(20)23-22-16-12-15(16)19-11-14(27)5-8-24(19,2)18(22)6-9-25(23,26)3/h16-18,20,22-23,29H,4-13H2,1-3H3/t16-,17?,18?,20-,22?,23?,24+,25-,26-/m0/s1
InChIKeyUYWFZDZSXYGVKQ-GDJJDUTJSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate with MolForge

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Related Compounds

(1R,2R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene-15,5'-oxolane]-2',7-dione
CID 91145991
(2'R,5S,10'R,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene]-2,7'-dione
CID 123224827
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-15-hydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 169442139
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68776699
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione
CID 91245730
methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
CID 91193774
ethyl 2-[[(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]acetate
CID 90672188
ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
CID 10969322
ethyl 3-[(2R,4R,5R,10R,14S,15S,16S,18S)-5,15-dihydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl]prop-2-ynoate;ethyl 3-[(2R,4R,5R,7S,10R,14S,15S,16S,18S)-5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl]prop-2-ynoate
CID 160773219
(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione
CID 126763583
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
CID 69351296
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate?
The IUPAC name of ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate (CID 123646626) is ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate?
The canonical SMILES for ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate is CCOC(=O)CC[C@]1(O)[C@H]2CC2C2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)CC1=C1C[C@@H]13.
What is the InChIKey of ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate?
The InChIKey is UYWFZDZSXYGVKQ-GDJJDUTJSA-N. The full InChI is InChI=1S/C26H36O4/c1-4-30-21(28)7-10-26(29)20-13-17(20)23-22-16-12-15(16)19-11-14(27)5-8-24(19,2)18(22)6-9-25(23,26)3/h16-18,20,22-23,29H,4-13H2,1-3H3/t16-,17?,18?,20-,22?,23?,24+,25-,26-/m0/s1.
What are the key properties of ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate?
ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate has a molecular weight of 412.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate is sourced from PubChem (CID 123646626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).