[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate

C27H34F2O7 — CID 45358825

IUPAC[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate
SMILESCCC[C@@H]1O[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](OC(C)=O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C27H34F2O7/c1-5-6-23-35-21-11-16-17-10-19(28)18-9-15(32)7-8-24(18,3)26(17,29)22(34-14(2)31)12-25(16,4)27(21,36-23)20(33)13-30/h7-9,16-17,19,21-23,30H,5-6,10-13H2,1-4H3/t16-,17-,19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyUOSHEQUPXVUQJA-BAUQNORZSA-N
MW508.56 g/mol
LogP3.33
Rot. Bonds5

About [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate

[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate (PubChem CID 45358825) has the molecular formula C27H34F2O7 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate
PubChem CID45358825
Molecular FormulaC27H34F2O7
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate
SMILESCCC[C@@H]1O[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](OC(C)=O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C27H34F2O7/c1-5-6-23-35-21-11-16-17-10-19(28)18-9-15(32)7-8-24(18,3)26(17,29)22(34-14(2)31)12-25(16,4)27(21,36-23)20(33)13-30/h7-9,16-17,19,21-23,30H,5-6,10-13H2,1-4H3/t16-,17-,19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyUOSHEQUPXVUQJA-BAUQNORZSA-N
XLogP3.33
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-butanoyl-12,19-difluoro-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 149228880
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738359
[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen carbonate
CID 139308318
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-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 134507146
(2S,4R,6S,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-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 142348600
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 153286097
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 153286051
(2S)-2-amino-N-[[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl]propanamide
CID 154992879
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(3-aminophenoxy)acetyl]-12,19-difluoro-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 142754587
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 158481984
(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
5-(carbamoylamino)-N-[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]pentanamide
CID 134575559

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate?
The IUPAC name of [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate (CID 45358825) is [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate?
The canonical SMILES for [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate is CCC[C@@H]1O[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](OC(C)=O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate?
The InChIKey is UOSHEQUPXVUQJA-BAUQNORZSA-N. The full InChI is InChI=1S/C27H34F2O7/c1-5-6-23-35-21-11-16-17-10-19(28)18-9-15(32)7-8-24(18,3)26(17,29)22(34-14(2)31)12-25(16,4)27(21,36-23)20(33)13-30/h7-9,16-17,19,21-23,30H,5-6,10-13H2,1-4H3/t16-,17-,19-,21+,22-,23+,24-,25-,26-,27+/m0/s1.
What are the key properties of [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate?
[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate has a molecular weight of 508.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate is sourced from PubChem (CID 45358825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).