[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C40H60O17S — CID 10629454

IUPAC[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](OC(C)=O)[C@@H](C)C(C)C
InChIInChI=1S/C40H60O17S/c1-17(2)18(3)33(51-20(5)41)34(52-21(6)42)19(4)27-15-28(47)31-30-26(13-14-39(27,31)11)40(12)16-29(57-58(48,49)50)35(53-22(7)43)37(55-24(9)45)32(40)38(56-25(10)46)36(30)54-23(8)44/h17-19,26-27,29-38H,13-16H2,1-12H3,(H,48,49,50)/t18-,19-,26-,27+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyZUSAUGWFKXFIDT-VNRDQNSASA-N
MW844.97 g/mol
LogP3.97
Rot. Bonds13

About [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10629454) has the molecular formula C40H60O17S and a molecular weight of 844.97 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10629454
Molecular FormulaC40H60O17S
Molecular Weight844.97 g/mol
Exact Mass844.36
IUPAC Name[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](OC(C)=O)[C@@H](C)C(C)C
InChIInChI=1S/C40H60O17S/c1-17(2)18(3)33(51-20(5)41)34(52-21(6)42)19(4)27-15-28(47)31-30-26(13-14-39(27,31)11)40(12)16-29(57-58(48,49)50)35(53-22(7)43)37(55-24(9)45)32(40)38(56-25(10)46)36(30)54-23(8)44/h17-19,26-27,29-38H,13-16H2,1-12H3,(H,48,49,50)/t18-,19-,26-,27+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyZUSAUGWFKXFIDT-VNRDQNSASA-N
XLogP3.97
TPSA238.47 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 10629454) is [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]([C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](OC(C)=O)[C@@H](C)C(C)C.
What is the InChIKey of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZUSAUGWFKXFIDT-VNRDQNSASA-N. The full InChI is InChI=1S/C40H60O17S/c1-17(2)18(3)33(51-20(5)41)34(52-21(6)42)19(4)27-15-28(47)31-30-26(13-14-39(27,31)11)40(12)16-29(57-58(48,49)50)35(53-22(7)43)37(55-24(9)45)32(40)38(56-25(10)46)36(30)54-23(8)44/h17-19,26-27,29-38H,13-16H2,1-12H3,(H,48,49,50)/t18-,19-,26-,27+,29-,30+,31-,32+,33+,34+,35+,36+,37-,38+,39+,40+/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 844.97 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-4,6,7-triacetyloxy-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-2-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10629454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).