[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C21H28O5 — CID 11382847

IUPAC[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H28O5/c1-3-19(24)26-18-7-6-15-16-11-17(23)13-10-12(22)4-5-14(13)21(16,25)9-8-20(15,18)2/h4-5,10,15-18,22-23,25H,3,6-9,11H2,1-2H3/t15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyOENMWUZKESPDFS-MROOBOTFSA-N
MW360.45 g/mol
LogP3.16
Rot. Bonds2

About [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 11382847) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID11382847
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H28O5/c1-3-19(24)26-18-7-6-15-16-11-17(23)13-10-12(22)4-5-14(13)21(16,25)9-8-20(15,18)2/h4-5,10,15-18,22-23,25H,3,6-9,11H2,1-2H3/t15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyOENMWUZKESPDFS-MROOBOTFSA-N
XLogP3.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20701580
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67444805
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 11382847) is [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@@]3(O)CC[C@]12C.
What is the InChIKey of [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is OENMWUZKESPDFS-MROOBOTFSA-N. The full InChI is InChI=1S/C21H28O5/c1-3-19(24)26-18-7-6-15-16-11-17(23)13-10-12(22)4-5-14(13)21(16,25)9-8-20(15,18)2/h4-5,10,15-18,22-23,25H,3,6-9,11H2,1-2H3/t15-,16-,17+,18-,20-,21-/m0/s1.
What are the key properties of [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 360.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S,9R,13S,14S,17S)-3,6,9-trihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 11382847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).