[(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

C40H60O12 — CID 162857578

IUPAC[(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
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=CC(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C40H60O12/c1-20-16-26(50-21(2)41)31(51-22(3)42)34(49-20)52-27-18-37(8)28-13-12-23-24(17-25(43)33(46)36(23,6)7)39(28,10)30(45)19-38(37,9)32(27)40(11,48)29(44)14-15-35(4,5)47/h12,14-15,20,24-28,31-34,43,46-48H,13,16-19H2,1-11H3/t20-,24+,25-,26-,27+,28-,31-,32-,33-,34-,37-,38+,39-,40-/m0/s1
InChIKeyQTGRCFXJGXCIAA-GCJWKMRSSA-N
MW732.91 g/mol
LogP3.74
Rot. Bonds8

About [(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

[(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 (PubChem CID 162857578) has the molecular formula C40H60O12 and a molecular weight of 732.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162857578
Molecular FormulaC40H60O12
Molecular Weight732.91 g/mol
Exact Mass732.41
IUPAC Name[(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
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=CC(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C40H60O12/c1-20-16-26(50-21(2)41)31(51-22(3)42)34(49-20)52-27-18-37(8)28-13-12-23-24(17-25(43)33(46)36(23,6)7)39(28,10)30(45)19-38(37,9)32(27)40(11,48)29(44)14-15-35(4,5)47/h12,14-15,20,24-28,31-34,43,46-48H,13,16-19H2,1-11H3/t20-,24+,25-,26-,27+,28-,31-,32-,33-,34-,37-,38+,39-,40-/m0/s1
InChIKeyQTGRCFXJGXCIAA-GCJWKMRSSA-N
XLogP3.74
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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,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,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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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=CC(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is QTGRCFXJGXCIAA-GCJWKMRSSA-N. The full InChI is InChI=1S/C40H60O12/c1-20-16-26(50-21(2)41)31(51-22(3)42)34(49-20)52-27-18-37(8)28-13-12-23-24(17-25(43)33(46)36(23,6)7)39(28,10)30(45)19-38(37,9)32(27)40(11,48)29(44)14-15-35(4,5)47/h12,14-15,20,24-28,31-34,43,46-48H,13,16-19H2,1-11H3/t20-,24+,25-,26-,27+,28-,31-,32-,33-,34-,37-,38+,39-,40-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 732.91 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162857578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).