(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

C26H34F2O5 — CID 54373649

IUPAC(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESCCCC1OC2CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)C4(F)C(O)C[C@]3(C)[C@]2(C(=O)CC)O1
InChIInChI=1S/C26H34F2O5/c1-5-7-22-32-21-12-15-16-11-18(27)17-10-14(29)8-9-23(17,3)25(16,28)20(31)13-24(15,4)26(21,33-22)19(30)6-2/h8-9,15-16,20-22,31H,5-7,10-13H2,1-4H3/t15?,16?,20?,21?,22?,23-,24-,25?,26+/m0/s1
InChIKeyUUZBIGZWJXADJT-XDSCBHNDSA-N
MW464.55 g/mol
LogP4.52
Rot. Bonds4

About (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (PubChem CID 54373649) has the molecular formula C26H34F2O5 and a molecular weight of 464.55 g/mol. Its IUPAC name is (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.

Molecular Properties

Compound Name(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
PubChem CID54373649
Molecular FormulaC26H34F2O5
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESCCCC1OC2CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)C4(F)C(O)C[C@]3(C)[C@]2(C(=O)CC)O1
InChIInChI=1S/C26H34F2O5/c1-5-7-22-32-21-12-15-16-11-18(27)17-10-14(29)8-9-23(17,3)25(16,28)20(31)13-24(15,4)26(21,33-22)19(30)6-2/h8-9,15-16,20-22,31H,5-7,10-13H2,1-4H3/t15?,16?,20?,21?,22?,23-,24-,25?,26+/m0/s1
InChIKeyUUZBIGZWJXADJT-XDSCBHNDSA-N
XLogP4.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one with MolForge

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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
(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90759752
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
CID 123526100
[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)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione
CID 15908078
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91059080
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91476083
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123618615
(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123512445

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The IUPAC name of (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (CID 54373649) is (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.
What is the SMILES notation for (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The canonical SMILES for (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is CCCC1OC2CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)C4(F)C(O)C[C@]3(C)[C@]2(C(=O)CC)O1.
What is the InChIKey of (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The InChIKey is UUZBIGZWJXADJT-XDSCBHNDSA-N. The full InChI is InChI=1S/C26H34F2O5/c1-5-7-22-32-21-12-15-16-11-18(27)17-10-14(29)8-9-23(17,3)25(16,28)20(31)13-24(15,4)26(21,33-22)19(30)6-2/h8-9,15-16,20-22,31H,5-7,10-13H2,1-4H3/t15?,16?,20?,21?,22?,23-,24-,25?,26+/m0/s1.
What are the key properties of (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one has a molecular weight of 464.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is sourced from PubChem (CID 54373649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).