[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate

C38H58O11 — CID 71574078

IUPAC[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@H](C)C[C@H]1O
InChIInChI=1S/C38H58O11/c1-19-15-23(40)29(48-20(2)39)32(47-19)49-25-17-35(7)26-12-11-21-22(16-24(41)31(44)34(21,5)6)37(26,9)28(43)18-36(35,8)30(25)38(10,46)27(42)13-14-33(3,4)45/h11,13-14,19,22-26,29-32,40-41,44-46H,12,15-18H2,1-10H3/b14-13+/t19-,22-,23-,24+,25-,26+,29-,30+,31-,32-,35+,36-,37+,38+/m1/s1
InChIKeyDTURAJZFENJITC-PNTQCIEQSA-N
MW690.87 g/mol
LogP3.17
Rot. Bonds7

About [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate

[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate (PubChem CID 71574078) has the molecular formula C38H58O11 and a molecular weight of 690.87 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate
PubChem CID71574078
Molecular FormulaC38H58O11
Molecular Weight690.87 g/mol
Exact Mass690.40
IUPAC Name[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@H](C)C[C@H]1O
InChIInChI=1S/C38H58O11/c1-19-15-23(40)29(48-20(2)39)32(47-19)49-25-17-35(7)26-12-11-21-22(16-24(41)31(44)34(21,5)6)37(26,9)28(43)18-36(35,8)30(25)38(10,46)27(42)13-14-33(3,4)45/h11,13-14,19,22-26,29-32,40-41,44-46H,12,15-18H2,1-10H3/b14-13+/t19-,22-,23-,24+,25-,26+,29-,30+,31-,32-,35+,36-,37+,38+/m1/s1
InChIKeyDTURAJZFENJITC-PNTQCIEQSA-N
XLogP3.17
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4S,6S)-3-acetyloxy-2-[[(2S,3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
CID 162857578
[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
CID 102447492
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
[(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 25157278
(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
(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 162857879
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 146321119
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 2888

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate (CID 71574078) is [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@H](C)C[C@H]1O.
What is the InChIKey of [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is DTURAJZFENJITC-PNTQCIEQSA-N. The full InChI is InChI=1S/C38H58O11/c1-19-15-23(40)29(48-20(2)39)32(47-19)49-25-17-35(7)26-12-11-21-22(16-24(41)31(44)34(21,5)6)37(26,9)28(43)18-36(35,8)30(25)38(10,46)27(42)13-14-33(3,4)45/h11,13-14,19,22-26,29-32,40-41,44-46H,12,15-18H2,1-10H3/b14-13+/t19-,22-,23-,24+,25-,26+,29-,30+,31-,32-,35+,36-,37+,38+/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate?
[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 690.87 g/mol, XLogP of 3.17, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 71574078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).