(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H39F2NO3 — CID 58392692

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(=O)[C@@]12CN(CCCc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C32H39F2NO3/c1-20(36)31-19-35(13-7-10-21-8-5-4-6-9-21)18-22(31)14-24-25-16-27(33)26-15-23(37)11-12-29(26,2)32(25,34)28(38)17-30(24,31)3/h4-6,8-9,11-12,15,22,24-25,27-28,38H,7,10,13-14,16-19H2,1-3H3/t22-,24-,25-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyNXHSFRFHESLPSD-MZVKSHTISA-N
MW523.66 g/mol
LogP5.06
Rot. Bonds5

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 58392692) has the molecular formula C32H39F2NO3 and a molecular weight of 523.66 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID58392692
Molecular FormulaC32H39F2NO3
Molecular Weight523.66 g/mol
Exact Mass523.29
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(=O)[C@@]12CN(CCCc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C32H39F2NO3/c1-20(36)31-19-35(13-7-10-21-8-5-4-6-9-21)18-22(31)14-24-25-16-27(33)26-15-23(37)11-12-29(26,2)32(25,34)28(38)17-30(24,31)3/h4-6,8-9,11-12,15,22,24-25,27-28,38H,7,10,13-14,16-19H2,1-3H3/t22-,24-,25-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyNXHSFRFHESLPSD-MZVKSHTISA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 58392692) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(=O)[C@@]12CN(CCCc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NXHSFRFHESLPSD-MZVKSHTISA-N. The full InChI is InChI=1S/C32H39F2NO3/c1-20(36)31-19-35(13-7-10-21-8-5-4-6-9-21)18-22(31)14-24-25-16-27(33)26-15-23(37)11-12-29(26,2)32(25,34)28(38)17-30(24,31)3/h4-6,8-9,11-12,15,22,24-25,27-28,38H,7,10,13-14,16-19H2,1-3H3/t22-,24-,25-,27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 523.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 58392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).