(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one

C23H38O2 — CID 155751453

IUPAC(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one
SMILESCCC1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)CCCC4[C@@H]3CC[C@]2(C)CC1
InChIInChI=1S/C23H38O2/c1-4-23(25)13-10-18-16-9-12-22(3)19(6-5-7-20(22)24)17(16)8-11-21(18,2)14-15-23/h16-19,25H,4-15H2,1-3H3/t16?,17-,18-,19?,21-,22+,23?/m1/s1
InChIKeyHFJROUZPKWBKMD-ZNFVNXCXSA-N
MW346.56 g/mol
LogP5.52
Rot. Bonds1

About (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one

(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one (PubChem CID 155751453) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one.

Molecular Properties

Compound Name(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one
PubChem CID155751453
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one
SMILESCCC1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)CCCC4[C@@H]3CC[C@]2(C)CC1
InChIInChI=1S/C23H38O2/c1-4-23(25)13-10-18-16-9-12-22(3)19(6-5-7-20(22)24)17(16)8-11-21(18,2)14-15-23/h16-19,25H,4-15H2,1-3H3/t16?,17-,18-,19?,21-,22+,23?/m1/s1
InChIKeyHFJROUZPKWBKMD-ZNFVNXCXSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one with MolForge

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Related Compounds

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CID 159673476
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
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CID 169292446
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CID 169292485
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
(5R,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one?
The IUPAC name of (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one (CID 155751453) is (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one.
What is the SMILES notation for (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one?
The canonical SMILES for (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one is CCC1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)CCCC4[C@@H]3CC[C@]2(C)CC1.
What is the InChIKey of (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one?
The InChIKey is HFJROUZPKWBKMD-ZNFVNXCXSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-23(25)13-10-18-16-9-12-22(3)19(6-5-7-20(22)24)17(16)8-11-21(18,2)14-15-23/h16-19,25H,4-15H2,1-3H3/t16?,17-,18-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one?
(2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one has a molecular weight of 346.56 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,11R,17S)-5-ethyl-5-hydroxy-8,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecan-16-one is sourced from PubChem (CID 155751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).