(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione

C19H28O2 — CID 166042235

IUPAC(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CCC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H28O2/c1-19-10-9-15-14-4-2-3-13(20)11-12(14)5-6-16(15)17(19)7-8-18(19)21/h12,14-17H,2-11H2,1H3/t12-,14+,15-,16-,17+,19+/m1/s1
InChIKeyRJZZGRYBJKWAKY-FWXJYBMHSA-N
MW288.43 g/mol
LogP4.17
Rot. Bonds

About (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione

(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione (PubChem CID 166042235) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione.

Molecular Properties

Compound Name(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
PubChem CID166042235
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CCC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H28O2/c1-19-10-9-15-14-4-2-3-13(20)11-12(14)5-6-16(15)17(19)7-8-18(19)21/h12,14-17H,2-11H2,1H3/t12-,14+,15-,16-,17+,19+/m1/s1
InChIKeyRJZZGRYBJKWAKY-FWXJYBMHSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione with MolForge

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Related Compounds

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CID 145130066
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
CID 164708089
CID 164708089
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
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CID 164708102
CID 164708102
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione?
The IUPAC name of (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione (CID 166042235) is (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione.
What is the SMILES notation for (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione?
The canonical SMILES for (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CCC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione?
The InChIKey is RJZZGRYBJKWAKY-FWXJYBMHSA-N. The full InChI is InChI=1S/C19H28O2/c1-19-10-9-15-14-4-2-3-13(20)11-12(14)5-6-16(15)17(19)7-8-18(19)21/h12,14-17H,2-11H2,1H3/t12-,14+,15-,16-,17+,19+/m1/s1.
What are the key properties of (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione?
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione has a molecular weight of 288.43 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione is sourced from PubChem (CID 166042235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).