(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione

C19H26O2 — CID 124904177

IUPAC(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]45CC(=O)CC[C@@]34C5)[C@H]1CCC2=O
InChIInChI=1S/C19H26O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-8-18-10-12(20)4-9-19(15,18)11-18/h13-15H,2-11H2,1H3/t13-,14-,15-,17+,18-,19-/m1/s1
InChIKeyZXOGTZPVVUQMNN-YLAZQNLRSA-N
MW286.41 g/mol
LogP3.92
Rot. Bonds

About (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione

(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione (PubChem CID 124904177) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione.

Molecular Properties

Compound Name(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
PubChem CID124904177
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]45CC(=O)CC[C@@]34C5)[C@H]1CCC2=O
InChIInChI=1S/C19H26O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-8-18-10-12(20)4-9-19(15,18)11-18/h13-15H,2-11H2,1H3/t13-,14-,15-,17+,18-,19-/m1/s1
InChIKeyZXOGTZPVVUQMNN-YLAZQNLRSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione with MolForge

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Related Compounds

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(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
CID 139604398
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(5S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 99565001
(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
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 23281063
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
CID 58356492
CID 58356492
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione?
The IUPAC name of (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione (CID 124904177) is (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione.
What is the SMILES notation for (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione?
The canonical SMILES for (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione is C[C@]12CC[C@@H]3[C@H](CC[C@]45CC(=O)CC[C@@]34C5)[C@H]1CCC2=O.
What is the InChIKey of (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione?
The InChIKey is ZXOGTZPVVUQMNN-YLAZQNLRSA-N. The full InChI is InChI=1S/C19H26O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-8-18-10-12(20)4-9-19(15,18)11-18/h13-15H,2-11H2,1H3/t13-,14-,15-,17+,18-,19-/m1/s1.
What are the key properties of (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione?
(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione has a molecular weight of 286.41 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione is sourced from PubChem (CID 124904177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).