(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C24H38O4 — CID 118618542

IUPAC(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1(C)COC2(CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1
InChIInChI=1S/C24H38O4/c1-21(2)14-27-24(28-15-21)11-10-23(13-25)16(12-24)4-5-17-18-6-7-20(26)22(18,3)9-8-19(17)23/h16-19,25H,4-15H2,1-3H3/t16-,17+,18+,19+,22+,23-/m1/s1
InChIKeyVQOTWYAJJYCLDR-XNVLSXFASA-N
MW390.56 g/mol
LogP4.34
Rot. Bonds1

About (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 118618542) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID118618542
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1(C)COC2(CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1
InChIInChI=1S/C24H38O4/c1-21(2)14-27-24(28-15-21)11-10-23(13-25)16(12-24)4-5-17-18-6-7-20(26)22(18,3)9-8-19(17)23/h16-19,25H,4-15H2,1-3H3/t16-,17+,18+,19+,22+,23-/m1/s1
InChIKeyVQOTWYAJJYCLDR-XNVLSXFASA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134938157
(5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 157161493
(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 142612869
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 122485179
CID 138698868
CID 138698868
3-hydroxy-10-(2-hydroxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 123495185
CID 144797601
CID 144797601
10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123795725
(3R,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346915
(3S,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346935
(5R,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 170228799

Frequently Asked Questions

What is the IUPAC name of (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 118618542) is (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CC1(C)COC2(CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1.
What is the InChIKey of (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is VQOTWYAJJYCLDR-XNVLSXFASA-N. The full InChI is InChI=1S/C24H38O4/c1-21(2)14-27-24(28-15-21)11-10-23(13-25)16(12-24)4-5-17-18-6-7-20(26)22(18,3)9-8-19(17)23/h16-19,25H,4-15H2,1-3H3/t16-,17+,18+,19+,22+,23-/m1/s1.
What are the key properties of (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 390.56 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 118618542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).