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

C21H32O2 — CID 70635550

IUPAC1-[(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
SMILESCC(=O)[C@@]12CC1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C
InChIInChI=1S/C21H32O2/c1-12(22)21-11-14(21)10-19-18-5-3-13-9-15(23)4-6-16(13)17(18)7-8-20(19,21)2/h13-19,23H,3-11H2,1-2H3/t13-,14?,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyJBAFVYTVRKTWSE-HQWGUNCISA-N
MW316.49 g/mol
LogP4.21
Rot. Bonds1

About 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

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 (PubChem CID 70635550) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70635550
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name1-[(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
SMILESCC(=O)[C@@]12CC1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C
InChIInChI=1S/C21H32O2/c1-12(22)21-11-14(21)10-19-18-5-3-13-9-15(23)4-6-16(13)17(18)7-8-20(19,21)2/h13-19,23H,3-11H2,1-2H3/t13-,14?,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyJBAFVYTVRKTWSE-HQWGUNCISA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(3R,5S,13S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10425036
(3R,5R,8R,9S,10S,13S,14R,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124935297
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
(3R,5R,8R,9R,10S,13S,14S,16R,17R)-17-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 68995953
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
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
1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 147188192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@]12CC1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C.
What is the InChIKey of 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?
The InChIKey is JBAFVYTVRKTWSE-HQWGUNCISA-N. The full InChI is InChI=1S/C21H32O2/c1-12(22)21-11-14(21)10-19-18-5-3-13-9-15(23)4-6-16(13)17(18)7-8-20(19,21)2/h13-19,23H,3-11H2,1-2H3/t13-,14?,15+,16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 316.49 g/mol, XLogP of 4.21, 1 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)-14-hydroxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone is sourced from PubChem (CID 70635550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).