[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate

C37H54O13 — CID 101095896

IUPAC[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@@H]3C(=O)C[C@]12C
InChIInChI=1S/C37H54O13/c1-17(39)50-33(2,3)12-11-25(42)37(8,47)30-22(41)15-35(6)20-10-9-19-18(26(20)21(40)14-36(30,35)7)13-23(31(46)34(19,4)5)48-32-29(45)28(44)27(43)24(16-38)49-32/h9,11-12,18,20,22-24,26-30,32,38,41,43-45,47H,10,13-16H2,1-8H3/b12-11+/t18-,20-,22-,23+,24-,26+,27-,28+,29-,30+,32-,35+,36-,37+/m1/s1
InChIKeyBOYDWORIJFAHSQ-NCRLMPRHSA-N
MW706.83 g/mol
LogP0.93
Rot. Bonds8

About [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate

[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate (PubChem CID 101095896) has the molecular formula C37H54O13 and a molecular weight of 706.83 g/mol. Its IUPAC name is [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
PubChem CID101095896
Molecular FormulaC37H54O13
Molecular Weight706.83 g/mol
Exact Mass706.36
IUPAC Name[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@@H]3C(=O)C[C@]12C
InChIInChI=1S/C37H54O13/c1-17(39)50-33(2,3)12-11-25(42)37(8,47)30-22(41)15-35(6)20-10-9-19-18(26(20)21(40)14-36(30,35)7)13-23(31(46)34(19,4)5)48-32-29(45)28(44)27(43)24(16-38)49-32/h9,11-12,18,20,22-24,26-30,32,38,41,43-45,47H,10,13-16H2,1-8H3/b12-11+/t18-,20-,22-,23+,24-,26+,27-,28+,29-,30+,32-,35+,36-,37+/m1/s1
InChIKeyBOYDWORIJFAHSQ-NCRLMPRHSA-N
XLogP0.93
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate with MolForge

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Related Compounds

[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 123511778
[(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 71555309
[(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162908671
(2S,3R,8R,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162970705
[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 163023761
[(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-2,3,11-trioxo-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 91900407
[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162939991
[(6R)-6-[(2S,3S,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 162924140
17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 23900089
[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162982952
(8S,9R,10R,13R,14S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 102276757
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
CID 162653471

Frequently Asked Questions

What is the IUPAC name of [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate?
The IUPAC name of [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate (CID 101095896) is [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate.
What is the SMILES notation for [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate?
The canonical SMILES for [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@@H]3C(=O)C[C@]12C.
What is the InChIKey of [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate?
The InChIKey is BOYDWORIJFAHSQ-NCRLMPRHSA-N. The full InChI is InChI=1S/C37H54O13/c1-17(39)50-33(2,3)12-11-25(42)37(8,47)30-22(41)15-35(6)20-10-9-19-18(26(20)21(40)14-36(30,35)7)13-23(31(46)34(19,4)5)48-32-29(45)28(44)27(43)24(16-38)49-32/h9,11-12,18,20,22-24,26-30,32,38,41,43-45,47H,10,13-16H2,1-8H3/b12-11+/t18-,20-,22-,23+,24-,26+,27-,28+,29-,30+,32-,35+,36-,37+/m1/s1.
What are the key properties of [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate?
[(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate has a molecular weight of 706.83 g/mol, XLogP of 0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-6-hydroxy-6-[(2S,8R,9R,10S,13R,14S,16R,17R)-16-hydroxy-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,7,8,9,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate is sourced from PubChem (CID 101095896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).