propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate

C27H37FO7 — CID 125029121

IUPACpropanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
SMILESCCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H37FO7/c1-6-22(30)32-14-33-23(31)27-21(34-24(2,3)35-27)13-18-16-12-20(28)19-11-15(29)7-9-25(19,4)17(16)8-10-26(18,27)5/h11,16-18,20-21H,6-10,12-14H2,1-5H3/t16-,17+,18-,20+,21-,25-,26+,27+/m1/s1
InChIKeyOPSUFMGWDSXJNL-BQPWCCPDSA-N
MW492.58 g/mol
LogP4.42
Rot. Bonds4

About propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate

propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate (PubChem CID 125029121) has the molecular formula C27H37FO7 and a molecular weight of 492.58 g/mol. Its IUPAC name is propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
PubChem CID125029121
Molecular FormulaC27H37FO7
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Namepropanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
SMILESCCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H37FO7/c1-6-22(30)32-14-33-23(31)27-21(34-24(2,3)35-27)13-18-16-12-20(28)19-11-15(29)7-9-25(19,4)17(16)8-10-26(18,27)5/h11,16-18,20-21H,6-10,12-14H2,1-5H3/t16-,17+,18-,20+,21-,25-,26+,27+/m1/s1
InChIKeyOPSUFMGWDSXJNL-BQPWCCPDSA-N
XLogP4.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate with MolForge

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Related Compounds

[2-(19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] acetate
CID 18136
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
[2-[(4R,8S,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] acetate
CID 23267081
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800749
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The IUPAC name of propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate (CID 125029121) is propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate.
What is the SMILES notation for propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The canonical SMILES for propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate is CCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The InChIKey is OPSUFMGWDSXJNL-BQPWCCPDSA-N. The full InChI is InChI=1S/C27H37FO7/c1-6-22(30)32-14-33-23(31)27-21(34-24(2,3)35-27)13-18-16-12-20(28)19-11-15(29)7-9-25(19,4)17(16)8-10-26(18,27)5/h11,16-18,20-21H,6-10,12-14H2,1-5H3/t16-,17+,18-,20+,21-,25-,26+,27+/m1/s1.
What are the key properties of propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate is sourced from PubChem (CID 125029121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).