(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one

C19H27FO2 — CID 139407638

IUPAC(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
SMILESC[C@]12CC[C@@H]3[C@H]4CC[C@]5(O)CC5[C@H]4CC[C@H]3[C@@H]1C[C@@H](F)C2=O
InChIInChI=1S/C19H27FO2/c1-18-6-4-10-11-5-7-19(22)9-15(19)13(11)3-2-12(10)14(18)8-16(20)17(18)21/h10-16,22H,2-9H2,1H3/t10-,11-,12-,13+,14+,15?,16-,18+,19+/m1/s1
InChIKeyHPAHAZXCWOGUJV-TYSMOLSMSA-N
MW306.42 g/mol
LogP3.52
Rot. Bonds

About (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one

(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one (PubChem CID 139407638) has the molecular formula C19H27FO2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one.

Molecular Properties

Compound Name(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
PubChem CID139407638
Molecular FormulaC19H27FO2
Molecular Weight306.42 g/mol
Exact Mass306.20
IUPAC Name(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
SMILESC[C@]12CC[C@@H]3[C@H]4CC[C@]5(O)CC5[C@H]4CC[C@H]3[C@@H]1C[C@@H](F)C2=O
InChIInChI=1S/C19H27FO2/c1-18-6-4-10-11-5-7-19(22)9-15(19)13(11)3-2-12(10)14(18)8-16(20)17(18)21/h10-16,22H,2-9H2,1H3/t10-,11-,12-,13+,14+,15?,16-,18+,19+/m1/s1
InChIKeyHPAHAZXCWOGUJV-TYSMOLSMSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,16R)-16-fluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54320264
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(3R,5R,8R,9R,10S,13S,14S,16R,17Z)-17-ethylidene-16-fluoro-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155385035
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(8R,9R,10R,13S,14S)-16-fluoro-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67615892
(8R,9S,10R,13S,14S,16S)-16-fluoro-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386734
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CID 11716781
3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163530349
(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
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(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88624506

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The IUPAC name of (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one (CID 139407638) is (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one.
What is the SMILES notation for (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The canonical SMILES for (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one is C[C@]12CC[C@@H]3[C@H]4CC[C@]5(O)CC5[C@H]4CC[C@H]3[C@@H]1C[C@@H](F)C2=O.
What is the InChIKey of (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The InChIKey is HPAHAZXCWOGUJV-TYSMOLSMSA-N. The full InChI is InChI=1S/C19H27FO2/c1-18-6-4-10-11-5-7-19(22)9-15(19)13(11)3-2-12(10)14(18)8-16(20)17(18)21/h10-16,22H,2-9H2,1H3/t10-,11-,12-,13+,14+,15?,16-,18+,19+/m1/s1.
What are the key properties of (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one has a molecular weight of 306.42 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one is sourced from PubChem (CID 139407638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).