(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C26H40O5 — CID 155533336

IUPAC(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC1CCCCO1
InChIInChI=1S/C26H40O5/c1-15(27)18-7-8-19-23-21(31-22-6-4-5-11-30-22)13-16-12-17(28)9-10-25(16,2)24(23)20(29)14-26(18,19)3/h16,18-24,29H,4-14H2,1-3H3/t16-,18+,19-,20+,21+,22?,23+,24-,25-,26+/m0/s1
InChIKeyQSFHWROUVJXMOP-PFUGTZPYSA-N
MW432.60 g/mol
LogP4.30
Rot. Bonds3

About (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155533336) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID155533336
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC1CCCCO1
InChIInChI=1S/C26H40O5/c1-15(27)18-7-8-19-23-21(31-22-6-4-5-11-30-22)13-16-12-17(28)9-10-25(16,2)24(23)20(29)14-26(18,19)3/h16,18-24,29H,4-14H2,1-3H3/t16-,18+,19-,20+,21+,22?,23+,24-,25-,26+/m0/s1
InChIKeyQSFHWROUVJXMOP-PFUGTZPYSA-N
XLogP4.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
methyl 4-[(7R,10S,12S,13R)-12-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71111908
1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154734439
(8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;bis((8S,9S,10S,11S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol)
CID 157370222
[(5R,10S,12S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 157225974
[17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 75991943
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081
[(5R,6R,11R)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 71102013
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67258993
1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163734412
(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
CID 154297475
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 155533336) is (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC1CCCCO1.
What is the InChIKey of (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QSFHWROUVJXMOP-PFUGTZPYSA-N. The full InChI is InChI=1S/C26H40O5/c1-15(27)18-7-8-19-23-21(31-22-6-4-5-11-30-22)13-16-12-17(28)9-10-25(16,2)24(23)20(29)14-26(18,19)3/h16,18-24,29H,4-14H2,1-3H3/t16-,18+,19-,20+,21+,22?,23+,24-,25-,26+/m0/s1.
What are the key properties of (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 432.60 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155533336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).