(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one

C27H42O5 — CID 99576125

IUPAC(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5
InChIInChI=1S/C27H42O5/c1-16-11-18-20-8-7-19(17(2)28)24(20,5)12-21(29)22(18)25(6)9-10-26(13-27(16,25)30)31-14-23(3,4)15-32-26/h16,18-20,22,30H,7-15H2,1-6H3/t16-,18+,19-,20+,22-,24-,25-,27-/m1/s1
InChIKeyXCHXXLHWYKBVFJ-BCFKDFHZSA-N
MW446.63 g/mol
LogP4.54
Rot. Bonds1

About (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one

(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one (PubChem CID 99576125) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one.

Molecular Properties

Compound Name(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one
PubChem CID99576125
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5
InChIInChI=1S/C27H42O5/c1-16-11-18-20-8-7-19(17(2)28)24(20,5)12-21(29)22(18)25(6)9-10-26(13-27(16,25)30)31-14-23(3,4)15-32-26/h16,18-20,22,30H,7-15H2,1-6H3/t16-,18+,19-,20+,22-,24-,25-,27-/m1/s1
InChIKeyXCHXXLHWYKBVFJ-BCFKDFHZSA-N
XLogP4.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one with MolForge

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Related Compounds

(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154311773
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
(6S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 117066110
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
17-acetyl-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 4272416
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134451811
(3R,5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125034518
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 99571206

Frequently Asked Questions

What is the IUPAC name of (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one?
The IUPAC name of (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one (CID 99576125) is (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one.
What is the SMILES notation for (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one?
The canonical SMILES for (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5.
What is the InChIKey of (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one?
The InChIKey is XCHXXLHWYKBVFJ-BCFKDFHZSA-N. The full InChI is InChI=1S/C27H42O5/c1-16-11-18-20-8-7-19(17(2)28)24(20,5)12-21(29)22(18)25(6)9-10-26(13-27(16,25)30)31-14-23(3,4)15-32-26/h16,18-20,22,30H,7-15H2,1-6H3/t16-,18+,19-,20+,22-,24-,25-,27-/m1/s1.
What are the key properties of (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one?
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one has a molecular weight of 446.63 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one is sourced from PubChem (CID 99576125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).