(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione

C19H26O2 — CID 11673656

IUPAC(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
SMILESC[C@]12CCC3C(CC[C@H]4CC(=O)C=C[C@@H]3C4)C1CCC2=O
InChIInChI=1S/C19H26O2/c1-19-9-8-15-13-3-4-14(20)11-12(10-13)2-5-16(15)17(19)6-7-18(19)21/h3-4,12-13,15-17H,2,5-11H2,1H3/t12-,13-,15?,16?,17?,19+/m1/s1
InChIKeyWKZMKQUATABLSM-BOCSSKSBSA-N
MW286.42 g/mol
LogP3.94
Rot. Bonds

About (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione

(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione (PubChem CID 11673656) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione.

Molecular Properties

Compound Name(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
PubChem CID11673656
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
SMILESC[C@]12CCC3C(CC[C@H]4CC(=O)C=C[C@@H]3C4)C1CCC2=O
InChIInChI=1S/C19H26O2/c1-19-9-8-15-13-3-4-14(20)11-12(10-13)2-5-16(15)17(19)6-7-18(19)21/h3-4,12-13,15-17H,2,5-11H2,1H3/t12-,13-,15?,16?,17?,19+/m1/s1
InChIKeyWKZMKQUATABLSM-BOCSSKSBSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione with MolForge

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Related Compounds

(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 155350146
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
(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 56974689
(1R,2S,6Z,10R,11S,15S)-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-6-ene-5,14-dione
CID 102029898
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
(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
CID 145130066
(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
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
(1S,8R,9S,10R,13S,14S)-1-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70271285
(8R,9S,10R,13S,14S)-1,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70167829
(3R,5R,8R,9R,10S,13S,14S)-1,1-dideuterio-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91193835

Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione?
The IUPAC name of (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione (CID 11673656) is (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione.
What is the SMILES notation for (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione?
The canonical SMILES for (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione is C[C@]12CCC3C(CC[C@H]4CC(=O)C=C[C@@H]3C4)C1CCC2=O.
What is the InChIKey of (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione?
The InChIKey is WKZMKQUATABLSM-BOCSSKSBSA-N. The full InChI is InChI=1S/C19H26O2/c1-19-9-8-15-13-3-4-14(20)11-12(10-13)2-5-16(15)17(19)6-7-18(19)21/h3-4,12-13,15-17H,2,5-11H2,1H3/t12-,13-,15?,16?,17?,19+/m1/s1.
What are the key properties of (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione?
(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione has a molecular weight of 286.42 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione is sourced from PubChem (CID 11673656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).