(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione

C21H32O2 — CID 167407591

IUPAC(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
SMILESC[C@]12CCCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C21H32O2/c1-20-11-4-5-15(22)13-14(20)8-9-16-17-6-3-7-19(23)21(17,2)12-10-18(16)20/h14,16-18H,3-13H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyNQXHGENNLANAMM-QSEYQVHESA-N
MW316.49 g/mol
LogP4.95
Rot. Bonds

About (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione

(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione (PubChem CID 167407591) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
PubChem CID167407591
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
SMILESC[C@]12CCCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C21H32O2/c1-20-11-4-5-15(22)13-14(20)8-9-16-17-6-3-7-19(23)21(17,2)12-10-18(16)20/h14,16-18H,3-13H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyNQXHGENNLANAMM-QSEYQVHESA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(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;hydrate
CID 140970819
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140688075
(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
CID 124761761
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione?
The IUPAC name of (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione (CID 167407591) is (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione.
What is the SMILES notation for (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione?
The canonical SMILES for (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione is C[C@]12CCCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione?
The InChIKey is NQXHGENNLANAMM-QSEYQVHESA-N. The full InChI is InChI=1S/C21H32O2/c1-20-11-4-5-15(22)13-14(20)8-9-16-17-6-3-7-19(23)21(17,2)12-10-18(16)20/h14,16-18H,3-13H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione?
(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione has a molecular weight of 316.49 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione is sourced from PubChem (CID 167407591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).