[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C37H63O16PS — CID 162859527

IUPAC[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OP(=O)(O)O[C@H]2C[C@@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](OC(C)=O)C[C@H]34)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H63O16PS/c1-19(2)9-8-10-20(3)31-29(49-22(5)39)17-26-24-16-28(51-54(43,44)52-35-34(42)33(41)32(40)30(50-35)18-48-21(4)38)27-15-23(53-55(45,46)47)11-13-36(27,6)25(24)12-14-37(26,31)7/h19-20,23-35,40-42H,8-18H2,1-7H3,(H,43,44)(H,45,46,47)/t20-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeySXKXTQCESSKXSW-CKGUMABWSA-N
MW826.94 g/mol
LogP4.32
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162859527) has the molecular formula C37H63O16PS and a molecular weight of 826.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID162859527
Molecular FormulaC37H63O16PS
Molecular Weight826.94 g/mol
Exact Mass826.36
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OP(=O)(O)O[C@H]2C[C@@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](OC(C)=O)C[C@H]34)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H63O16PS/c1-19(2)9-8-10-20(3)31-29(49-22(5)39)17-26-24-16-28(51-54(43,44)52-35-34(42)33(41)32(40)30(50-35)18-48-21(4)38)27-15-23(53-55(45,46)47)11-13-36(27,6)25(24)12-14-37(26,31)7/h19-20,23-35,40-42H,8-18H2,1-7H3,(H,43,44)(H,45,46,47)/t20-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeySXKXTQCESSKXSW-CKGUMABWSA-N
XLogP4.32
TPSA241.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

sodium [(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 54608544
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 102075846
[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 45050661
[2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
CID 146001393
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 102048008
[(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 10995932
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 54764352
[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 99574170
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 140862383

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162859527) is [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OP(=O)(O)O[C@H]2C[C@@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)[C@@H](OC(C)=O)C[C@H]34)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is SXKXTQCESSKXSW-CKGUMABWSA-N. The full InChI is InChI=1S/C37H63O16PS/c1-19(2)9-8-10-20(3)31-29(49-22(5)39)17-26-24-16-28(51-54(43,44)52-35-34(42)33(41)32(40)30(50-35)18-48-21(4)38)27-15-23(53-55(45,46)47)11-13-36(27,6)25(24)12-14-37(26,31)7/h19-20,23-35,40-42H,8-18H2,1-7H3,(H,43,44)(H,45,46,47)/t20-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 826.94 g/mol, XLogP of 4.32, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(3S,5S,6S,8R,9R,10R,13S,14R,16S,17R)-16-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162859527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).