(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

C24H34O3 — CID 169442139

IUPAC(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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCCO)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H34O3/c1-22-7-4-13(26)10-18(22)14-11-15(14)20-17(22)5-8-23(2)21(20)16-12-19(16)24(23,27)6-3-9-25/h10,14-17,19-21,25,27H,3-9,11-12H2,1-2H3/t14-,15+,16-,17+,19+,20-,21+,22-,23+,24+/m1/s1
InChIKeyDDPTZOBYYPTUEL-PBYWLUEDSA-N
MW370.53 g/mol
LogP3.73
Rot. Bonds3

About (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

(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 (PubChem CID 169442139) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169442139
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCCO)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H34O3/c1-22-7-4-13(26)10-18(22)14-11-15(14)20-17(22)5-8-23(2)21(20)16-12-19(16)24(23,27)6-3-9-25/h10,14-17,19-21,25,27H,3-9,11-12H2,1-2H3/t14-,15+,16-,17+,19+,20-,21+,22-,23+,24+/m1/s1
InChIKeyDDPTZOBYYPTUEL-PBYWLUEDSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(4'R,5S,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-5-ene]-2,7'-dione
CID 70822293
potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(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,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
(2R,5R,7S,10R,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483278
ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate
CID 88936457

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCCO)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DDPTZOBYYPTUEL-PBYWLUEDSA-N. The full InChI is InChI=1S/C24H34O3/c1-22-7-4-13(26)10-18(22)14-11-15(14)20-17(22)5-8-23(2)21(20)16-12-19(16)24(23,27)6-3-9-25/h10,14-17,19-21,25,27H,3-9,11-12H2,1-2H3/t14-,15+,16-,17+,19+,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.53 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169442139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).