1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone

C21H31NO2 — CID 129448208

IUPAC1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
SMILESCC(=O)[C@]12N[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H31NO2/c1-12(23)21-18(22-21)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,22,24H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJCVZVRIXWJOYSY-OKXBOQJJSA-N
MW329.48 g/mol
LogP3.22
Rot. Bonds1

About 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone

1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone (PubChem CID 129448208) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
PubChem CID129448208
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
SMILESCC(=O)[C@]12N[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H31NO2/c1-12(23)21-18(22-21)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,22,24H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJCVZVRIXWJOYSY-OKXBOQJJSA-N
XLogP3.22
TPSA59.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone with MolForge

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Related Compounds

1-[(1S,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890790
1-[(1S,2R,4R,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 129448207
1-[(1S,2R,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890794
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10712291
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
1-[(2S,4aR,4bS,6aS,6bS,10aS,11aS,11bR)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 99565905
1-[(4aR,4bS,6aS,10aR,11aS,11bR)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 135639232
1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 171979172
1-[(1R,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7232598
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone (CID 129448208) is 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone is CC(=O)[C@]12N[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The InChIKey is JCVZVRIXWJOYSY-OKXBOQJJSA-N. The full InChI is InChI=1S/C21H31NO2/c1-12(23)21-18(22-21)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,22,24H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone has a molecular weight of 329.48 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone is sourced from PubChem (CID 129448208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).