1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone

C22H34O2 — CID 70634957

IUPAC1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
SMILESCC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@H]43)[C@@H]1CC1C[C@]12C(C)=O
InChIInChI=1S/C22H34O2/c1-3-21-9-8-18-17-7-5-16(24)10-14(17)4-6-19(18)20(21)11-15-12-22(15,21)13(2)23/h14-20,24H,3-12H2,1-2H3/t14-,15?,16+,17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyKKXHLCCXRPXAJC-HRJOETLSSA-N
MW330.51 g/mol
LogP4.60
Rot. Bonds2

About 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone

1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone (PubChem CID 70634957) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
PubChem CID70634957
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
SMILESCC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@H]43)[C@@H]1CC1C[C@]12C(C)=O
InChIInChI=1S/C22H34O2/c1-3-21-9-8-18-17-7-5-16(24)10-14(17)4-6-19(18)20(21)11-15-12-22(15,21)13(2)23/h14-20,24H,3-12H2,1-2H3/t14-,15?,16+,17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyKKXHLCCXRPXAJC-HRJOETLSSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,6S,7S,10R,11S,14R,16S)-14-hydroxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
CID 70635550
(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101431515
1-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-ethyl-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70633040
(3S,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11723319
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
(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101115423
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
2-bromo-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 123282813
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone (CID 70634957) is 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone is CC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@H]43)[C@@H]1CC1C[C@]12C(C)=O.
What is the InChIKey of 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone?
The InChIKey is KKXHLCCXRPXAJC-HRJOETLSSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-21-9-8-18-17-7-5-16(24)10-14(17)4-6-19(18)20(21)11-15-12-22(15,21)13(2)23/h14-20,24H,3-12H2,1-2H3/t14-,15?,16+,17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone?
1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone has a molecular weight of 330.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone is sourced from PubChem (CID 70634957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).