(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

C22H27FO3 — CID 70626625

IUPAC(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3[C@@H](F)C[C@@]21C
InChIInChI=1S/C22H27FO3/c1-11(24)22(26)7-6-15-13-5-4-12-8-18(25)14-9-16(14)21(12,3)19(13)17(23)10-20(15,22)2/h4-5,8,13-17,19,26H,6-7,9-10H2,1-3H3/t13-,14+,15-,16-,17-,19+,20-,21+,22-/m0/s1
InChIKeyZJHJFPXMQISCLR-VTYMMEHPSA-N
MW358.45 g/mol
LogP3.42
Rot. Bonds1

About (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (PubChem CID 70626625) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.

Molecular Properties

Compound Name(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
PubChem CID70626625
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3[C@@H](F)C[C@@]21C
InChIInChI=1S/C22H27FO3/c1-11(24)22(26)7-6-15-13-5-4-12-8-18(25)14-9-16(14)21(12,3)19(13)17(23)10-20(15,22)2/h4-5,8,13-17,19,26H,6-7,9-10H2,1-3H3/t13-,14+,15-,16-,17-,19+,20-,21+,22-/m0/s1
InChIKeyZJHJFPXMQISCLR-VTYMMEHPSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,11S,12S,15R,16S,18S)-15-acetyl-15-ethoxy-18-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 59819574
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
(1S,2R,3S,5S,11S,12R,15R,16R)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 154723823
(2S,3R,5R,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 126963365
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-deuteriooxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 138402776
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
[2-[(8R,9R,10R,11R,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036376
1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone
CID 58233822
(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
CID 70926614
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
[2-[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]-2-oxoethyl] acetate
CID 56633654
disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 169437288

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The IUPAC name of (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one (CID 70626625) is (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one.
What is the SMILES notation for (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The canonical SMILES for (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3[C@@H](F)C[C@@]21C.
What is the InChIKey of (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
The InChIKey is ZJHJFPXMQISCLR-VTYMMEHPSA-N. The full InChI is InChI=1S/C22H27FO3/c1-11(24)22(26)7-6-15-13-5-4-12-8-18(25)14-9-16(14)21(12,3)19(13)17(23)10-20(15,22)2/h4-5,8,13-17,19,26H,6-7,9-10H2,1-3H3/t13-,14+,15-,16-,17-,19+,20-,21+,22-/m0/s1.
What are the key properties of (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one?
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one has a molecular weight of 358.45 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one is sourced from PubChem (CID 70626625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).