(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione

C22H27FO7 — CID 88746377

IUPAC(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione
SMILESCC1C[C@H]2[C@@H]3CC(F)C4C(=O)C(=O)CC(=O)[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO7/c1-9-4-10-11-5-12(23)17-18(28)13(25)6-14(26)20(17,3)22(11)16(30-22)7-19(10,2)21(9,29)15(27)8-24/h9-12,16-17,24,29H,4-8H2,1-3H3/t9?,10-,11-,12?,16?,17?,19-,20-,21-,22-/m0/s1
InChIKeyHAHVUARYUKXCLY-YHXOBASOSA-N
MW422.45 g/mol
LogP0.57
Rot. Bonds2

About (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione

(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione (PubChem CID 88746377) has the molecular formula C22H27FO7 and a molecular weight of 422.45 g/mol. Its IUPAC name is (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione.

Molecular Properties

Compound Name(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione
PubChem CID88746377
Molecular FormulaC22H27FO7
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione
SMILESCC1C[C@H]2[C@@H]3CC(F)C4C(=O)C(=O)CC(=O)[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO7/c1-9-4-10-11-5-12(23)17-18(28)13(25)6-14(26)20(17,3)22(11)16(30-22)7-19(10,2)21(9,29)15(27)8-24/h9-12,16-17,24,29H,4-8H2,1-3H3/t9?,10-,11-,12?,16?,17?,19-,20-,21-,22-/m0/s1
InChIKeyHAHVUARYUKXCLY-YHXOBASOSA-N
XLogP0.57
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione with MolForge

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Related Compounds

(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
(2S,7S,10S,11S,13S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-one
CID 88713801
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 6454166
(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 118074557
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
(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
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792532

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione?
The IUPAC name of (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione (CID 88746377) is (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione.
What is the SMILES notation for (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione?
The canonical SMILES for (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione is CC1C[C@H]2[C@@H]3CC(F)C4C(=O)C(=O)CC(=O)[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione?
The InChIKey is HAHVUARYUKXCLY-YHXOBASOSA-N. The full InChI is InChI=1S/C22H27FO7/c1-9-4-10-11-5-12(23)17-18(28)13(25)6-14(26)20(17,3)22(11)16(30-22)7-19(10,2)21(9,29)15(27)8-24/h9-12,16-17,24,29H,4-8H2,1-3H3/t9?,10-,11-,12?,16?,17?,19-,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione?
(1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione has a molecular weight of 422.45 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-3,5,6-trione is sourced from PubChem (CID 88746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).