(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H38F3NO6 — CID 134575549

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)c(F)c2)O1
InChIInChI=1S/C32H38F3NO6/c1-5-6-28-41-27-14-19-20-13-22(33)21-11-17(37)9-10-29(21,2)31(20,35)25(38)15-30(19,3)32(27,42-28)26(39)16-40-18-7-8-24(36-4)23(34)12-18/h7-12,19-20,22,25,27-28,36,38H,5-6,13-16H2,1-4H3/t19-,20-,22-,25-,27+,28?,29-,30-,31-,32+/m0/s1
InChIKeyIIMLXBHJGMWHOY-ZXKZFXMBSA-N
MW589.65 g/mol
LogP5.02
Rot. Bonds7

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134575549) has the molecular formula C32H38F3NO6 and a molecular weight of 589.65 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID134575549
Molecular FormulaC32H38F3NO6
Molecular Weight589.65 g/mol
Exact Mass589.27
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)c(F)c2)O1
InChIInChI=1S/C32H38F3NO6/c1-5-6-28-41-27-14-19-20-13-22(33)21-11-17(37)9-10-29(21,2)31(20,35)25(38)15-30(19,3)32(27,42-28)26(39)16-40-18-7-8-24(36-4)23(34)12-18/h7-12,19-20,22,25,27-28,36,38H,5-6,13-16H2,1-4H3/t19-,20-,22-,25-,27+,28?,29-,30-,31-,32+/m0/s1
InChIKeyIIMLXBHJGMWHOY-ZXKZFXMBSA-N
XLogP5.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134575549) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)c(F)c2)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-[2-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is IIMLXBHJGMWHOY-ZXKZFXMBSA-N. The full InChI is InChI=1S/C32H38F3NO6/c1-5-6-28-41-27-14-19-20-13-22(33)21-11-17(37)9-10-29(21,2)31(20,35)25(38)15-30(19,3)32(27,42-28)26(39)16-40-18-7-8-24(36-4)23(34)12-18/h7-12,19-20,22,25,27-28,36,38H,5-6,13-16H2,1-4H3/t19-,20-,22-,25-,27+,28?,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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 589.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-fluoro-4-(methylamino)phenoxy]acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134575549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).