[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate

C37H62O17S — CID 10605517

IUPAC[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate
SMILESCC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)[C@@H](O)[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C37H62O17S/c1-16(2)24(53-34-29(44)30(23(40)15-51-34)54-55(47,48)49)7-6-17(3)19-13-21(38)31-36(19,5)11-9-25-35(4)10-8-18(12-20(35)26(41)32(45)37(25,31)46)52-33-28(43)27(42)22(39)14-50-33/h6-7,16-34,38-46H,8-15H2,1-5H3,(H,47,48,49)/b7-6+/t17-,18+,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37+/m1/s1
InChIKeyNMKWHCPZGDOXEA-HKTZGGKUSA-N
MW810.95 g/mol
LogP-1.00
Rot. Bonds10

About [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate

[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate (PubChem CID 10605517) has the molecular formula C37H62O17S and a molecular weight of 810.95 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate
PubChem CID10605517
Molecular FormulaC37H62O17S
Molecular Weight810.95 g/mol
Exact Mass810.37
IUPAC Name[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate
SMILESCC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)[C@@H](O)[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C37H62O17S/c1-16(2)24(53-34-29(44)30(23(40)15-51-34)54-55(47,48)49)7-6-17(3)19-13-21(38)31-36(19,5)11-9-25-35(4)10-8-18(12-20(35)26(41)32(45)37(25,31)46)52-33-28(43)27(42)22(39)14-50-33/h6-7,16-34,38-46H,8-15H2,1-5H3,(H,47,48,49)/b7-6+/t17-,18+,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37+/m1/s1
InChIKeyNMKWHCPZGDOXEA-HKTZGGKUSA-N
XLogP-1.00
TPSA282.59 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 5-1.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 162814270
[4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 23427966
[(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 102272719
(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 15384995
(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 163115437
(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162898732
[3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 74052505
[(3S,6R,8S,10S,13R,15R,16R,17R)-6,8,16-trihydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 163130572
sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 23426109
(3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
CID 163075519
2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 74052644
(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
CID 102156079

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate (CID 10605517) is [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate is CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)[C@@H](O)[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate?
The InChIKey is NMKWHCPZGDOXEA-HKTZGGKUSA-N. The full InChI is InChI=1S/C37H62O17S/c1-16(2)24(53-34-29(44)30(23(40)15-51-34)54-55(47,48)49)7-6-17(3)19-13-21(38)31-36(19,5)11-9-25-35(4)10-8-18(12-20(35)26(41)32(45)37(25,31)46)52-33-28(43)27(42)22(39)14-50-33/h6-7,16-34,38-46H,8-15H2,1-5H3,(H,47,48,49)/b7-6+/t17-,18+,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate?
[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate has a molecular weight of 810.95 g/mol, XLogP of -1.00, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,5-dihydroxy-2-[(E,3R,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-6,7,8,15-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 10605517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).