(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one

C20H30O — CID 132523878

IUPAC(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC45CC(CC[C@]34C)C5)[C@@H]1CCC2=O
InChIInChI=1S/C20H30O/c1-18-8-7-16-14(15(18)3-4-17(18)21)6-10-20-11-13(12-20)5-9-19(16,20)2/h13-16H,3-12H2,1-2H3/t13?,14-,15-,16-,18-,19+,20?/m0/s1
InChIKeyUUCKUTQTZAVFLJ-DZRLGSOUSA-N
MW286.46 g/mol
LogP4.99
Rot. Bonds

About (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one

(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one (PubChem CID 132523878) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one.

Molecular Properties

Compound Name(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
PubChem CID132523878
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC45CC(CC[C@]34C)C5)[C@@H]1CCC2=O
InChIInChI=1S/C20H30O/c1-18-8-7-16-14(15(18)3-4-17(18)21)6-10-20-11-13(12-20)5-9-19(16,20)2/h13-16H,3-12H2,1-2H3/t13?,14-,15-,16-,18-,19+,20?/m0/s1
InChIKeyUUCKUTQTZAVFLJ-DZRLGSOUSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one with MolForge

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Related Compounds

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(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
CID 58356492
CID 58356492
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 154792934
(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 92523749
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586

Frequently Asked Questions

What is the IUPAC name of (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one?
The IUPAC name of (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one (CID 132523878) is (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one.
What is the SMILES notation for (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one?
The canonical SMILES for (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one is C[C@]12CC[C@H]3[C@@H](CCC45CC(CC[C@]34C)C5)[C@@H]1CCC2=O.
What is the InChIKey of (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one?
The InChIKey is UUCKUTQTZAVFLJ-DZRLGSOUSA-N. The full InChI is InChI=1S/C20H30O/c1-18-8-7-16-14(15(18)3-4-17(18)21)6-10-20-11-13(12-20)5-9-19(16,20)2/h13-16H,3-12H2,1-2H3/t13?,14-,15-,16-,18-,19+,20?/m0/s1.
What are the key properties of (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one?
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one has a molecular weight of 286.46 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one is sourced from PubChem (CID 132523878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).