[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate

C25H41NO5 — CID 11876346

IUPAC[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O
InChIInChI=1S/C25H41NO5/c1-15(27)31-21-7-6-17-16-12-20(28)19-13-25(26(29)22(2,3)14-30-25)11-10-23(19,4)18(16)8-9-24(17,21)5/h16-21,28-29H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,23+,24-,25+/m0/s1
InChIKeyUESFYAABWVZXOY-XJJBTLLGSA-N
MW435.61 g/mol
LogP4.13
Rot. Bonds1

About [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate

[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate (PubChem CID 11876346) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate
PubChem CID11876346
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O
InChIInChI=1S/C25H41NO5/c1-15(27)31-21-7-6-17-16-12-20(28)19-13-25(26(29)22(2,3)14-30-25)11-10-23(19,4)18(16)8-9-24(17,21)5/h16-21,28-29H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,23+,24-,25+/m0/s1
InChIKeyUESFYAABWVZXOY-XJJBTLLGSA-N
XLogP4.13
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate with MolForge

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Related Compounds

[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
(5S,8R,9S,10S,13S,14S,17S)-3'-hydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-ol
CID 154804300
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
[(4S,5R,8R,9S,10R,13S,14S,17S)-4-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11198799
[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 58868784
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
CID 627019

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate?
The IUPAC name of [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate (CID 11876346) is [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate.
What is the SMILES notation for [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate?
The canonical SMILES for [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O.
What is the InChIKey of [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate?
The InChIKey is UESFYAABWVZXOY-XJJBTLLGSA-N. The full InChI is InChI=1S/C25H41NO5/c1-15(27)31-21-7-6-17-16-12-20(28)19-13-25(26(29)22(2,3)14-30-25)11-10-23(19,4)18(16)8-9-24(17,21)5/h16-21,28-29H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,23+,24-,25+/m0/s1.
What are the key properties of [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate?
[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate has a molecular weight of 435.61 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate is sourced from PubChem (CID 11876346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).