(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C20H28O — CID 57082413

IUPAC(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C3CC3C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H28O/c1-19-7-3-4-15(19)18-14-11-13(14)17-10-12(21)5-9-20(17,2)16(18)6-8-19/h10,13-16,18H,3-9,11H2,1-2H3/t13?,14?,15-,16-,18-,19-,20+/m0/s1
InChIKeyVGRGJBKURZINNW-QQHHGQSBSA-N
MW284.44 g/mol
LogP4.76
Rot. Bonds

About (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 57082413) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

Compound Name(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
PubChem CID57082413
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C3CC3C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H28O/c1-19-7-3-4-15(19)18-14-11-13(14)17-10-12(21)5-9-20(17,2)16(18)6-8-19/h10,13-16,18H,3-9,11H2,1-2H3/t13?,14?,15-,16-,18-,19-,20+/m0/s1
InChIKeyVGRGJBKURZINNW-QQHHGQSBSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one with MolForge

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Related Compounds

(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
6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713795
(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
(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67930649
(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
(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
(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
(7R,8S,9S,10R,13S,14S)-7-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88835575
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The IUPAC name of (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 57082413) is (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.
What is the SMILES notation for (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The canonical SMILES for (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is C[C@@]12CCC[C@H]1[C@@H]1C3CC3C3=CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The InChIKey is VGRGJBKURZINNW-QQHHGQSBSA-N. The full InChI is InChI=1S/C20H28O/c1-19-7-3-4-15(19)18-14-11-13(14)17-10-12(21)5-9-20(17,2)16(18)6-8-19/h10,13-16,18H,3-9,11H2,1-2H3/t13?,14?,15-,16-,18-,19-,20+/m0/s1.
What are the key properties of (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 284.44 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 57082413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).