[(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

C35H60O13S — CID 163130572

IUPAC[(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
SMILESCO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(C2)[C@H](O)C[C@]2(O)C3CC[C@@]3(C)C2C(OS(=O)(=O)O)[C@H](O)[C@@H]3[C@H](C)/C=C/[C@H](CO)C(C)C)OC[C@@H](OC)[C@@H]1O
InChIInChI=1S/C35H60O13S/c1-18(2)20(16-36)9-8-19(3)26-28(39)29(48-49(41,42)43)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)40)47-32-30(45-7)27(38)24(44-6)17-46-32/h8-9,18-32,36-40H,10-17H2,1-7H3,(H,41,42,43)/b9-8+/t19-,20-,21+,22?,23-,24-,25?,26+,27+,28-,29?,30-,31?,32+,33+,34-,35+/m1/s1
InChIKeyFZBTZNDLFUZAJV-KTIWLGEESA-N
MW720.92 g/mol
LogP2.09
Rot. Bonds11

About [(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

[(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 (PubChem CID 163130572) has the molecular formula C35H60O13S and a molecular weight of 720.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163130572
Molecular FormulaC35H60O13S
Molecular Weight720.92 g/mol
Exact Mass720.38
IUPAC Name[(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
SMILESCO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(C2)[C@H](O)C[C@]2(O)C3CC[C@@]3(C)C2C(OS(=O)(=O)O)[C@H](O)[C@@H]3[C@H](C)/C=C/[C@H](CO)C(C)C)OC[C@@H](OC)[C@@H]1O
InChIInChI=1S/C35H60O13S/c1-18(2)20(16-36)9-8-19(3)26-28(39)29(48-49(41,42)43)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)40)47-32-30(45-7)27(38)24(44-6)17-46-32/h8-9,18-32,36-40H,10-17H2,1-7H3,(H,41,42,43)/b9-8+/t19-,20-,21+,22?,23-,24-,25?,26+,27+,28-,29?,30-,31?,32+,33+,34-,35+/m1/s1
InChIKeyFZBTZNDLFUZAJV-KTIWLGEESA-N
XLogP2.09
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 [(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 with MolForge

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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
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-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-6,8,15,16-tetrol
CID 162948418
(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol
CID 23426630
(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162861261
[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
(3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 42617512
(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,5S,8S,9R,10S,13R,14S,16R,17R)-3,8,15,16-tetrahydroxy-17-[(2R,5S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 137346432
[(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
[(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
(3S,6R,8S,10S,13R,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-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-3,6,8,15-tetrol
CID 42616059
[4,5-dihydroxy-6-[(Z,6R)-6-[(3S,6S,8S,10S,13R,16R,17R)-3,6,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-2-enoxy]oxan-3-yl] hydrogen sulfate
CID 23426083

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(C2)[C@H](O)C[C@]2(O)C3CC[C@@]3(C)C2C(OS(=O)(=O)O)[C@H](O)[C@@H]3[C@H](C)/C=C/[C@H](CO)C(C)C)OC[C@@H](OC)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is FZBTZNDLFUZAJV-KTIWLGEESA-N. The full InChI is InChI=1S/C35H60O13S/c1-18(2)20(16-36)9-8-19(3)26-28(39)29(48-49(41,42)43)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)40)47-32-30(45-7)27(38)24(44-6)17-46-32/h8-9,18-32,36-40H,10-17H2,1-7H3,(H,41,42,43)/b9-8+/t19-,20-,21+,22?,23-,24-,25?,26+,27+,28-,29?,30-,31?,32+,33+,34-,35+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 720.92 g/mol, XLogP of 2.09, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163130572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).