[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

C23H29FO6 — CID 11091083

IUPAC[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCO[C@H]1C[C@]2(C)[C@@H](O)[C@@H](OC(C)=O)C[C@H]2[C@@H]2CCc3c(ccc(OC(C)=O)c3F)[C@H]21
InChIInChI=1S/C23H29FO6/c1-11(25)29-17-8-7-13-14(21(17)24)5-6-15-16-9-18(30-12(2)26)22(27)23(16,3)10-19(28-4)20(13)15/h7-8,15-16,18-20,22,27H,5-6,9-10H2,1-4H3/t15-,16-,18-,19-,20+,22-,23-/m0/s1
InChIKeyHQSSKSKFSKOQLD-QZLNINFESA-N
MW420.48 g/mol
LogP3.13
Rot. Bonds3

About [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 11091083) has the molecular formula C23H29FO6 and a molecular weight of 420.48 g/mol. Its IUPAC name is [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID11091083
Molecular FormulaC23H29FO6
Molecular Weight420.48 g/mol
Exact Mass420.19
IUPAC Name[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCO[C@H]1C[C@]2(C)[C@@H](O)[C@@H](OC(C)=O)C[C@H]2[C@@H]2CCc3c(ccc(OC(C)=O)c3F)[C@H]21
InChIInChI=1S/C23H29FO6/c1-11(25)29-17-8-7-13-14(21(17)24)5-6-15-16-9-18(30-12(2)26)22(27)23(16,3)10-19(28-4)20(13)15/h7-8,15-16,18-20,22,27H,5-6,9-10H2,1-4H3/t15-,16-,18-,19-,20+,22-,23-/m0/s1
InChIKeyHQSSKSKFSKOQLD-QZLNINFESA-N
XLogP3.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11002232
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159
(8S,9S,11S,13S,14S,16S)-16-bromo-4-fluoro-3-hydroxy-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250182
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
(8S,9S,11S,13S,14S,17R)-17-ethynyl-4-fluoro-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53322125
(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4601923
[(8S,9S,11S,13S,14S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 20845733
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 90793498
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 3083264
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 11091083) is [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate is CO[C@H]1C[C@]2(C)[C@@H](O)[C@@H](OC(C)=O)C[C@H]2[C@@H]2CCc3c(ccc(OC(C)=O)c3F)[C@H]21.
What is the InChIKey of [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is HQSSKSKFSKOQLD-QZLNINFESA-N. The full InChI is InChI=1S/C23H29FO6/c1-11(25)29-17-8-7-13-14(21(17)24)5-6-15-16-9-18(30-12(2)26)22(27)23(16,3)10-19(28-4)20(13)15/h7-8,15-16,18-20,22,27H,5-6,9-10H2,1-4H3/t15-,16-,18-,19-,20+,22-,23-/m0/s1.
What are the key properties of [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 420.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 11091083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).