1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone

C25H35NO2 — CID 163001501

IUPAC1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]12C
InChIInChI=1S/C25H35NO2/c1-15(27)26-18-9-7-6-8-17(18)22-19(26)14-16-10-11-20-23(2,3)21(28)12-13-24(20,4)25(16,22)5/h6-9,16,19-22,28H,10-14H2,1-5H3/t16-,19-,20-,21+,22-,24-,25-/m0/s1
InChIKeyHYHMLCRZYUVWEE-STXUARTDSA-N
MW381.56 g/mol
LogP5.13
Rot. Bonds

About 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone

1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone (PubChem CID 163001501) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone
PubChem CID163001501
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]12C
InChIInChI=1S/C25H35NO2/c1-15(27)26-18-9-7-6-8-17(18)22-19(26)14-16-10-11-20-23(2,3)21(28)12-13-24(20,4)25(16,22)5/h6-9,16,19-22,28H,10-14H2,1-5H3/t16-,19-,20-,21+,22-,24-,25-/m0/s1
InChIKeyHYHMLCRZYUVWEE-STXUARTDSA-N
XLogP5.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone?
The IUPAC name of 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone (CID 163001501) is 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone is CC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]12C.
What is the InChIKey of 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone?
The InChIKey is HYHMLCRZYUVWEE-STXUARTDSA-N. The full InChI is InChI=1S/C25H35NO2/c1-15(27)26-18-9-7-6-8-17(18)22-19(26)14-16-10-11-20-23(2,3)21(28)12-13-24(20,4)25(16,22)5/h6-9,16,19-22,28H,10-14H2,1-5H3/t16-,19-,20-,21+,22-,24-,25-/m0/s1.
What are the key properties of 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone?
1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone has a molecular weight of 381.56 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,10S,12S,15R,17R,20S)-17-hydroxy-1,16,16,20-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-3,5,7-trien-9-yl]ethanone is sourced from PubChem (CID 163001501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).