12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C37H41F2NO6 — CID 163550331

IUPAC12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCNc1cccc(C(C)c2ccc(C3OC4CC5C6CC(F)C7=CC(=O)C=CC7(C)C6(F)C(O)CC5(C)C4(C(=O)CO)O3)cc2)c1
InChIInChI=1S/C37H41F2NO6/c1-20(23-6-5-7-24(14-23)40-4)21-8-10-22(11-9-21)33-45-32-17-26-27-16-29(38)28-15-25(42)12-13-34(28,2)36(27,39)30(43)18-35(26,3)37(32,46-33)31(44)19-41/h5-15,20,26-27,29-30,32-33,40-41,43H,16-19H2,1-4H3
InChIKeyFINISQHTDIRFGR-UHFFFAOYSA-N
MW633.73 g/mol
LogP5.52
Rot. Bonds6

About 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 163550331) has the molecular formula C37H41F2NO6 and a molecular weight of 633.73 g/mol. Its IUPAC name is 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID163550331
Molecular FormulaC37H41F2NO6
Molecular Weight633.73 g/mol
Exact Mass633.29
IUPAC Name12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCNc1cccc(C(C)c2ccc(C3OC4CC5C6CC(F)C7=CC(=O)C=CC7(C)C6(F)C(O)CC5(C)C4(C(=O)CO)O3)cc2)c1
InChIInChI=1S/C37H41F2NO6/c1-20(23-6-5-7-24(14-23)40-4)21-8-10-22(11-9-21)33-45-32-17-26-27-16-29(38)28-15-25(42)12-13-34(28,2)36(27,39)30(43)18-35(26,3)37(32,46-33)31(44)19-41/h5-15,20,26-27,29-30,32-33,40-41,43H,16-19H2,1-4H3
InChIKeyFINISQHTDIRFGR-UHFFFAOYSA-N
XLogP5.52
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 134492025
(1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one
CID 155245462
(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,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)-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,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
CID 167556069
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
CID 167556071
(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
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(phenylsulfanylmethyl)phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 56681837
(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
(2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 166024612
(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-12-fluoro-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 139443556

Frequently Asked Questions

What is the IUPAC name of 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 163550331) is 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CNc1cccc(C(C)c2ccc(C3OC4CC5C6CC(F)C7=CC(=O)C=CC7(C)C6(F)C(O)CC5(C)C4(C(=O)CO)O3)cc2)c1.
What is the InChIKey of 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is FINISQHTDIRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2NO6/c1-20(23-6-5-7-24(14-23)40-4)21-8-10-22(11-9-21)33-45-32-17-26-27-16-29(38)28-15-25(42)12-13-34(28,2)36(27,39)30(43)18-35(26,3)37(32,46-33)31(44)19-41/h5-15,20,26-27,29-30,32-33,40-41,43H,16-19H2,1-4H3.
What are the key properties of 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 633.73 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[1-[3-(methylamino)phenyl]ethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 163550331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).