1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

C24H40O2 — CID 155436890

IUPAC1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
SMILESCC[C@]1(O)CC[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C(C)=O)CCC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C24H40O2/c1-4-24(26)14-10-17-8-9-20-19(18(17)12-15-24)11-13-23(3)21(16(2)25)6-5-7-22(20)23/h17-22,26H,4-15H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyBDKMRGZBPMRGRL-KGPSXZALSA-N
MW360.58 g/mol
LogP5.77
Rot. Bonds2

About 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone

1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (PubChem CID 155436890) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
PubChem CID155436890
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
SMILESCC[C@]1(O)CC[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C(C)=O)CCC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C24H40O2/c1-4-24(26)14-10-17-8-9-20-19(18(17)12-15-24)11-13-23(3)21(16(2)25)6-5-7-22(20)23/h17-22,26H,4-15H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyBDKMRGZBPMRGRL-KGPSXZALSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
CID 142332596
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123331686
1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2-(methoxymethyl)-5a-methyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone
CID 165371728
(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-N,N-diethyl-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 147578322
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione
CID 159449567
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 123418989

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone (CID 155436890) is 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone is CC[C@]1(O)CC[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C(C)=O)CCC[C@@H]34)[C@H]2CC1.
What is the InChIKey of 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
The InChIKey is BDKMRGZBPMRGRL-KGPSXZALSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-24(26)14-10-17-8-9-20-19(18(17)12-15-24)11-13-23(3)21(16(2)25)6-5-7-22(20)23/h17-22,26H,4-15H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+/m1/s1.
What are the key properties of 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone?
1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone has a molecular weight of 360.58 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone is sourced from PubChem (CID 155436890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).