(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

C19H25FO4 — CID 88841846

IUPAC(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
SMILESC[C@]12CCC(=O)C3OC31CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC(O)[C@]12F
InChIInChI=1S/C19H25FO4/c1-16-9-14(23)19(20)11(10(16)3-4-13(16)22)5-8-18-15(24-18)12(21)6-7-17(18,19)2/h10-11,14-15,23H,3-9H2,1-2H3/t10-,11-,14?,15?,16-,17-,18?,19+/m0/s1
InChIKeyKDSMZDWBKDULJE-RDLCTSKSSA-N
MW336.40 g/mol
LogP2.36
Rot. Bonds

About (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (PubChem CID 88841846) has the molecular formula C19H25FO4 and a molecular weight of 336.40 g/mol. Its IUPAC name is (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.

Molecular Properties

Compound Name(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
PubChem CID88841846
Molecular FormulaC19H25FO4
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
SMILESC[C@]12CCC(=O)C3OC31CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC(O)[C@]12F
InChIInChI=1S/C19H25FO4/c1-16-9-14(23)19(20)11(10(16)3-4-13(16)22)5-8-18-15(24-18)12(21)6-7-17(18,19)2/h10-11,14-15,23H,3-9H2,1-2H3/t10-,11-,14?,15?,16-,17-,18?,19+/m0/s1
InChIKeyKDSMZDWBKDULJE-RDLCTSKSSA-N
XLogP2.36
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione with MolForge

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Related Compounds

[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 88818440
(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 22806280
(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 154792934
(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
CID 10403586
(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 91603838
(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
CID 88861531
(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
CID 74765910
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70501789
(1S,2R,3R,10S,11R,12S,16S)-9-(fluoromethylidene)-2,3,10,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 57182762
(5R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23426677
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The IUPAC name of (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (CID 88841846) is (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.
What is the SMILES notation for (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The canonical SMILES for (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione is C[C@]12CCC(=O)C3OC31CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC(O)[C@]12F.
What is the InChIKey of (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The InChIKey is KDSMZDWBKDULJE-RDLCTSKSSA-N. The full InChI is InChI=1S/C19H25FO4/c1-16-9-14(23)19(20)11(10(16)3-4-13(16)22)5-8-18-15(24-18)12(21)6-7-17(18,19)2/h10-11,14-15,23H,3-9H2,1-2H3/t10-,11-,14?,15?,16-,17-,18?,19+/m0/s1.
What are the key properties of (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione has a molecular weight of 336.40 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione is sourced from PubChem (CID 88841846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).