[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H28O5 — CID 18594155

IUPAC[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O5/c1-11(22)26-16-5-4-13-17-14(7-9-21(13,16)3)20(2)8-6-12(23)10-15(20)18(24)19(17)25/h6,8,10,13-14,16-19,24-25H,4-5,7,9H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21-/m0/s1
InChIKeyGKIDCYPFZHSUOS-XQYCTUDZSA-N
MW360.45 g/mol
LogP2.17
Rot. Bonds1

About [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 18594155) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID18594155
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O5/c1-11(22)26-16-5-4-13-17-14(7-9-21(13,16)3)20(2)8-6-12(23)10-15(20)18(24)19(17)25/h6,8,10,13-14,16-19,24-25H,4-5,7,9H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21-/m0/s1
InChIKeyGKIDCYPFZHSUOS-XQYCTUDZSA-N
XLogP2.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69250817
(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 541211
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154292389
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 126969034
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
CID 90470925
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57265171
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 18594155) is [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is GKIDCYPFZHSUOS-XQYCTUDZSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(22)26-16-5-4-13-17-14(7-9-21(13,16)3)20(2)8-6-12(23)10-15(20)18(24)19(17)25/h6,8,10,13-14,16-19,24-25H,4-5,7,9H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 360.45 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 18594155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).