(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O4 — CID 102174752

IUPAC(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-14-10-18(25)17-9-13(24)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-23/h4,6,9,12,14-16,18,20,23,25H,5,7-8,10-11H2,1-3H3/t12-,14-,15+,16+,18+,20-,21-,22+/m1/s1
InChIKeyMUJPNDLZFSNXAC-HRALFWLWSA-N
MW358.48 g/mol
LogP2.69
Rot. Bonds2

About (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 102174752) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID102174752
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-14-10-18(25)17-9-13(24)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-23/h4,6,9,12,14-16,18,20,23,25H,5,7-8,10-11H2,1-3H3/t12-,14-,15+,16+,18+,20-,21-,22+/m1/s1
InChIKeyMUJPNDLZFSNXAC-HRALFWLWSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70556333
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-16-(hydroxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70124053
(6R,8S,9S,10R,13R,14S)-6-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 15463291
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-9,10,13,16-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 167014421
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
(6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-17-(trideuteriomethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 169441651

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 102174752) is (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MUJPNDLZFSNXAC-HRALFWLWSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-8-16-14-10-18(25)17-9-13(24)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-23/h4,6,9,12,14-16,18,20,23,25H,5,7-8,10-11H2,1-3H3/t12-,14-,15+,16+,18+,20-,21-,22+/m1/s1.
What are the key properties of (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 102174752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).