10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione

C52H64F2O11S — CID 160888564

IUPAC10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione
SMILESCSC(C)C(=O)CCCC(=O)CCCOCCOCCC(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
InChIInChI=1S/C52H64F2O11S/c1-32(66-4)44(59)12-6-10-37(56)11-7-20-62-22-23-63-21-18-39(58)26-35-9-5-8-34(25-35)24-33-13-15-36(16-14-33)48-64-47-29-40-41-28-43(53)42-27-38(57)17-19-49(42,2)51(41,54)45(60)30-50(40,3)52(47,65-48)46(61)31-55/h5,8-9,13-17,19,25,27,32,40-41,43,45,47-48,55,60H,6-7,10-12,18,20-24,26,28-31H2,1-4H3/t32?,40-,41-,43-,45-,47+,48+,49-,50-,51-,52+/m0/s1
InChIKeyYEZFVTBMVNNXCD-JRKOJKAPSA-N
MW935.14 g/mol
LogP7.30
Rot. Bonds23

About 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione

10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione (PubChem CID 160888564) has the molecular formula C52H64F2O11S and a molecular weight of 935.14 g/mol. Its IUPAC name is 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione.

Molecular Properties

Compound Name10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione
PubChem CID160888564
Molecular FormulaC52H64F2O11S
Molecular Weight935.14 g/mol
Exact Mass934.41
IUPAC Name10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione
SMILESCSC(C)C(=O)CCCC(=O)CCCOCCOCCC(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
InChIInChI=1S/C52H64F2O11S/c1-32(66-4)44(59)12-6-10-37(56)11-7-20-62-22-23-63-21-18-39(58)26-35-9-5-8-34(25-35)24-33-13-15-36(16-14-33)48-64-47-29-40-41-28-43(53)42-27-38(57)17-19-49(42,2)51(41,54)45(60)30-50(40,3)52(47,65-48)46(61)31-55/h5,8-9,13-17,19,25,27,32,40-41,43,45,47-48,55,60H,6-7,10-12,18,20-24,26,28-31H2,1-4H3/t32?,40-,41-,43-,45-,47+,48+,49-,50-,51-,52+/m0/s1
InChIKeyYEZFVTBMVNNXCD-JRKOJKAPSA-N
XLogP7.30
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione with MolForge

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Related Compounds

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 176584320
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-(2-methylpropyl)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
CID 167558426
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 160544485
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]methyl]phenyl]-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 139443191
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174272605
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 176767898
N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 166804936
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-amino-4-methylphenyl)methyl]phenyl]-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 162120311
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-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;methane
CID 158598503
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
CID 167633374
1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane
CID 162128564
N-[2-[[(2S)-1-[[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide
CID 138699258

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione?
The IUPAC name of 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione (CID 160888564) is 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione.
What is the SMILES notation for 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione?
The canonical SMILES for 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione is CSC(C)C(=O)CCCC(=O)CCCOCCOCCC(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.
What is the InChIKey of 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione?
The InChIKey is YEZFVTBMVNNXCD-JRKOJKAPSA-N. The full InChI is InChI=1S/C52H64F2O11S/c1-32(66-4)44(59)12-6-10-37(56)11-7-20-62-22-23-63-21-18-39(58)26-35-9-5-8-34(25-35)24-33-13-15-36(16-14-33)48-64-47-29-40-41-28-43(53)42-27-38(57)17-19-49(42,2)51(41,54)45(60)30-50(40,3)52(47,65-48)46(61)31-55/h5,8-9,13-17,19,25,27,32,40-41,43,45,47-48,55,60H,6-7,10-12,18,20-24,26,28-31H2,1-4H3/t32?,40-,41-,43-,45-,47+,48+,49-,50-,51-,52+/m0/s1.
What are the key properties of 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione?
10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione has a molecular weight of 935.14 g/mol, XLogP of 7.30, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutoxy]ethoxy]-2-methylsulfanyldecane-3,7-dione is sourced from PubChem (CID 160888564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).