diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate

C28H42FO9P — CID 10793200

IUPACdiethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)OP(=O)(OCC)OCC)O1
InChIInChI=1S/C28H42FO9P/c1-6-9-23-36-22-15-20-19-11-10-17-14-18(30)12-13-25(17,4)27(19,29)21(31)16-26(20,5)28(22,37-23)24(32)38-39(33,34-7-2)35-8-3/h14,19-23,31H,6-13,15-16H2,1-5H3/t19-,20-,21-,22+,23+,25-,26-,27-,28-/m0/s1
InChIKeyNOZZDZAQLLTUMI-XLSBZUGVSA-N
MW572.61 g/mol
LogP5.20
Rot. Bonds8

About diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate

diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate (PubChem CID 10793200) has the molecular formula C28H42FO9P and a molecular weight of 572.61 g/mol. Its IUPAC name is diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate.

Molecular Properties

Compound Namediethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
PubChem CID10793200
Molecular FormulaC28H42FO9P
Molecular Weight572.61 g/mol
Exact Mass572.26
IUPAC Namediethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)OP(=O)(OCC)OCC)O1
InChIInChI=1S/C28H42FO9P/c1-6-9-23-36-22-15-20-19-11-10-17-14-18(30)12-13-25(17,4)27(19,29)21(31)16-26(20,5)28(22,37-23)24(32)38-39(33,34-7-2)35-8-3/h14,19-23,31H,6-13,15-16H2,1-5H3/t19-,20-,21-,22+,23+,25-,26-,27-,28-/m0/s1
InChIKeyNOZZDZAQLLTUMI-XLSBZUGVSA-N
XLogP5.20
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-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

(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
(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-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 129010256
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-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 51397560
4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one
CID 177352803
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 78168983
(2S,3S,4S,5R)-6-[2-[(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]icos-17-en-8-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10146421
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
[(8S,9S,10S,13S,14S)-9-fluoro-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxymethanethioic S-acid
CID 88746953
12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 154699824
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(9R,17S)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429900

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The IUPAC name of diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate (CID 10793200) is diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate.
What is the SMILES notation for diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The canonical SMILES for diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)OP(=O)(OCC)OCC)O1.
What is the InChIKey of diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
The InChIKey is NOZZDZAQLLTUMI-XLSBZUGVSA-N. The full InChI is InChI=1S/C28H42FO9P/c1-6-9-23-36-22-15-20-19-11-10-17-14-18(30)12-13-25(17,4)27(19,29)21(31)16-26(20,5)28(22,37-23)24(32)38-39(33,34-7-2)35-8-3/h14,19-23,31H,6-13,15-16H2,1-5H3/t19-,20-,21-,22+,23+,25-,26-,27-,28-/m0/s1.
What are the key properties of diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate?
diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate is sourced from PubChem (CID 10793200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).