(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione

C29H42O8 — CID 171124460

IUPAC(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione
SMILESCCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]23C)C1
InChIInChI=1S/C29H42O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h16-18,20-22,24,31-32,35-36H,6-13H2,1-5H3/t16-,17?,18+,20-,21+,22+,24-,26-,27+,28-,29-/m1/s1
InChIKeyVGGLAONWHJCCIR-VMZLHHCOSA-N
MW518.65 g/mol
LogP2.24
Rot. Bonds3

About (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione

(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione (PubChem CID 171124460) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione.

Molecular Properties

Compound Name(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione
PubChem CID171124460
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione
SMILESCCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]23C)C1
InChIInChI=1S/C29H42O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h16-18,20-22,24,31-32,35-36H,6-13H2,1-5H3/t16-,17?,18+,20-,21+,22+,24-,26-,27+,28-,29-/m1/s1
InChIKeyVGGLAONWHJCCIR-VMZLHHCOSA-N
XLogP2.24
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione?
The IUPAC name of (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione (CID 171124460) is (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione.
What is the SMILES notation for (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione?
The canonical SMILES for (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione is CCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]23C)C1.
What is the InChIKey of (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione?
The InChIKey is VGGLAONWHJCCIR-VMZLHHCOSA-N. The full InChI is InChI=1S/C29H42O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h16-18,20-22,24,31-32,35-36H,6-13H2,1-5H3/t16-,17?,18+,20-,21+,22+,24-,26-,27+,28-,29-/m1/s1.
What are the key properties of (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione?
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione has a molecular weight of 518.65 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione is sourced from PubChem (CID 171124460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).