[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate

C24H36FO9P — CID 21123862

IUPAC[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1
InChIInChI=1S/C24H36FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h13,15-17,19,27H,5-12H2,1-4H3,(H2,29,30,31)/t13-,15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKeyIFYQNZXTZLPPKV-QLRNAMTQSA-N
MW518.52 g/mol
LogP2.84
Rot. Bonds4

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 21123862) has the molecular formula C24H36FO9P and a molecular weight of 518.52 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID21123862
Molecular FormulaC24H36FO9P
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1
InChIInChI=1S/C24H36FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h13,15-17,19,27H,5-12H2,1-4H3,(H2,29,30,31)/t13-,15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKeyIFYQNZXTZLPPKV-QLRNAMTQSA-N
XLogP2.84
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate with MolForge

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Related Compounds

[2-(12-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] dihydrogen phosphate
CID 18769586
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
[(5R,8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70540730
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12848834
[2-[(4R,8S,9S,11S,12R,13S)-12-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] acetate
CID 59986103
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-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] acetate
CID 99565271
[2-[(1S,2S,4R,8S,9R,11S,12R,13R)-12-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] acetate
CID 124916985
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70502561
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 88715504
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503021
[(8S,9R,10S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503023
[2-[(1S,2S,4R,8S,9S,11S,13S)-12-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-methylpropanoate
CID 57224641

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 21123862) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1.
What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is IFYQNZXTZLPPKV-QLRNAMTQSA-N. The full InChI is InChI=1S/C24H36FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h13,15-17,19,27H,5-12H2,1-4H3,(H2,29,30,31)/t13-,15-,16-,17-,19+,21-,22-,23-,24+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 518.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,18S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 21123862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).