ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

C26H36O9 — CID 125031140

IUPACethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C26H36O9/c1-5-33-22(30)19-8-11-26(32)18-7-10-25(31)12-17(29)6-9-24(25,14-34-15(2)27)21(18)20(35-16(3)28)13-23(19,26)4/h6,9,18-21,31-32H,5,7-8,10-14H2,1-4H3/t18-,19+,20-,21-,23-,24+,25+,26+/m1/s1
InChIKeyMBWSSSGISWBMMZ-FLJPAJCISA-N
MW492.57 g/mol
LogP1.87
Rot. Bonds5

About ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 125031140) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Nameethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID125031140
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Nameethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C26H36O9/c1-5-33-22(30)19-8-11-26(32)18-7-10-25(31)12-17(29)6-9-24(25,14-34-15(2)27)21(18)20(35-16(3)28)13-23(19,26)4/h6,9,18-21,31-32H,5,7-8,10-14H2,1-4H3/t18-,19+,20-,21-,23-,24+,25+,26+/m1/s1
InChIKeyMBWSSSGISWBMMZ-FLJPAJCISA-N
XLogP1.87
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,5S,8R,9R,10R,11R,13R,14S,17R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125029977
ethyl (1S,11R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 45044760
ethyl 3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3598988
(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574374
ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 124913460
[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 99575305
[(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 99575307
ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
CID 125032613
[1,3,11-triacetyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 3295634
[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 124920494
methyl (3R,5R,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571308
methyl (3S,5R,8S,9R,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124911253

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 125031140) is ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C.
What is the InChIKey of ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is MBWSSSGISWBMMZ-FLJPAJCISA-N. The full InChI is InChI=1S/C26H36O9/c1-5-33-22(30)19-8-11-26(32)18-7-10-25(31)12-17(29)6-9-24(25,14-34-15(2)27)21(18)20(35-16(3)28)13-23(19,26)4/h6,9,18-21,31-32H,5,7-8,10-14H2,1-4H3/t18-,19+,20-,21-,23-,24+,25+,26+/m1/s1.
What are the key properties of ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 125031140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).