(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C27H37FO6 — CID 161139370

IUPAC(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C
InChIInChI=1S/C27H37FO6/c1-14(2)32-13-21(31)27-22(33-24(3,4)34-27)11-17-16-10-19(28)18-9-15(29)7-8-25(18,5)23(16)20(30)12-26(17,27)6/h7-9,14,16-17,19-20,22-23,30H,10-13H2,1-6H3/t16?,17?,19-,20?,22+,23?,25-,26-,27+/m0/s1
InChIKeySQIYVUYZEDFPOL-JWLUPTJTSA-N
MW476.59 g/mol
LogP3.71
Rot. Bonds4

About (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 161139370) has the molecular formula C27H37FO6 and a molecular weight of 476.59 g/mol. Its IUPAC name is (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID161139370
Molecular FormulaC27H37FO6
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C
InChIInChI=1S/C27H37FO6/c1-14(2)32-13-21(31)27-22(33-24(3,4)34-27)11-17-16-10-19(28)18-9-15(29)7-8-25(18,5)23(16)20(30)12-26(17,27)6/h7-9,14,16-17,19-20,22-23,30H,10-13H2,1-6H3/t16?,17?,19-,20?,22+,23?,25-,26-,27+/m0/s1
InChIKeySQIYVUYZEDFPOL-JWLUPTJTSA-N
XLogP3.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-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,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66590333
acetic acid;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66587155
(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]icosa-14,17-dien-16-one
CID 22800750
1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,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]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-aminopentanedioate
CID 89100569
4-nitrooxybutyl 2-amino-3-[2-[(1S,2S,4R,8R,9S,11S,12S,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]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxypropanoate
CID 25271257
1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,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]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-aminobutanedioate
CID 25259449
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 67335100
[2-[(4R,8R,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]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
CID 25260353
[2-[(1S,2S,4R,8R,9S,11S,12S,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]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
CID 25269896
4-[2-[(4R,8R,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]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
CID 25259685
1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
CID 59810388
2-[4-[2-[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]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-(nitrooxymethyl)benzoate
CID 10197297

Frequently Asked Questions

What is the IUPAC name of (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 161139370) is (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(C)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.
What is the InChIKey of (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is SQIYVUYZEDFPOL-JWLUPTJTSA-N. The full InChI is InChI=1S/C27H37FO6/c1-14(2)32-13-21(31)27-22(33-24(3,4)34-27)11-17-16-10-19(28)18-9-15(29)7-8-25(18,5)23(16)20(30)12-26(17,27)6/h7-9,14,16-17,19-20,22-23,30H,10-13H2,1-6H3/t16?,17?,19-,20?,22+,23?,25-,26-,27+/m0/s1.
What are the key properties of (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 476.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 161139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).