(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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

C32H38F3NO3 — CID 58392837

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H38F3NO3/c1-29-11-10-22(37)14-25(29)26(34)15-24-23-13-21-18-36(12-6-9-20-7-4-3-5-8-20)19-31(21,28(39)17-33)30(23,2)16-27(38)32(24,29)35/h3-5,7-8,10-11,14,21,23-24,26-27,38H,6,9,12-13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,29-,30-,31+,32-/m0/s1
InChIKeyDQPQNPPBNXMWQX-XUNMWASZSA-N
MW541.65 g/mol
LogP5.00
Rot. Bonds6

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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 58392837) has the molecular formula C32H38F3NO3 and a molecular weight of 541.65 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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 CID58392837
Molecular FormulaC32H38F3NO3
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H38F3NO3/c1-29-11-10-22(37)14-25(29)26(34)15-24-23-13-21-18-36(12-6-9-20-7-4-3-5-8-20)19-31(21,28(39)17-33)30(23,2)16-27(38)32(24,29)35/h3-5,7-8,10-11,14,21,23-24,26-27,38H,6,9,12-13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,29-,30-,31+,32-/m0/s1
InChIKeyDQPQNPPBNXMWQX-XUNMWASZSA-N
XLogP5.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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 58392837) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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 C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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 DQPQNPPBNXMWQX-XUNMWASZSA-N. The full InChI is InChI=1S/C32H38F3NO3/c1-29-11-10-22(37)14-25(29)26(34)15-24-23-13-21-18-36(12-6-9-20-7-4-3-5-8-20)19-31(21,28(39)17-33)30(23,2)16-27(38)32(24,29)35/h3-5,7-8,10-11,14,21,23-24,26-27,38H,6,9,12-13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,29-,30-,31+,32-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-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)-12,19-difluoro-8-(2-fluoroacetyl)-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 541.65 g/mol, XLogP of 5.00, 6 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)-12,19-difluoro-8-(2-fluoroacetyl)-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 58392837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).