[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

C38H64O15S — CID 163165361

IUPAC[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
SMILESC=C(CC[C@@H](C)[C@H]1CC(O)C2[C@@H]3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H64O15S/c1-18(20(3)15-49-36-34(33(29(43)17-51-36)53-54(46,47)48)52-35-32(45)31(44)28(42)16-50-35)6-7-19(2)24-14-27(41)30-22-13-26(40)25-12-21(39)8-10-37(25,4)23(22)9-11-38(24,30)5/h19-36,39-45H,1,6-17H2,2-5H3,(H,46,47,48)/t19-,20?,21+,22-,23?,24-,25?,26+,27?,28-,29-,30?,31+,32-,33+,34-,35+,36-,37-,38-/m1/s1
InChIKeySNFUSAONSRLNKD-VZYWTXHWSA-N
MW792.98 g/mol
LogP1.30
Rot. Bonds12

About [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (PubChem CID 163165361) has the molecular formula C38H64O15S and a molecular weight of 792.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
PubChem CID163165361
Molecular FormulaC38H64O15S
Molecular Weight792.98 g/mol
Exact Mass792.40
IUPAC Name[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
SMILESC=C(CC[C@@H](C)[C@H]1CC(O)C2[C@@H]3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H64O15S/c1-18(20(3)15-49-36-34(33(29(43)17-51-36)53-54(46,47)48)52-35-32(45)31(44)28(42)16-50-35)6-7-19(2)24-14-27(41)30-22-13-26(40)25-12-21(39)8-10-37(25,4)23(22)9-11-38(24,30)5/h19-36,39-45H,1,6-17H2,2-5H3,(H,46,47,48)/t19-,20?,21+,22-,23?,24-,25?,26+,27?,28-,29-,30?,31+,32-,33+,34-,35+,36-,37-,38-/m1/s1
InChIKeySNFUSAONSRLNKD-VZYWTXHWSA-N
XLogP1.30
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 51.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3S,6R)-2-methyl-6-[(3S,5S,6R,8R,9S,10R,13R,14S,15S,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 163163335
[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,6R)-2-methyl-3-methylidene-6-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-4-yl] hydrogen sulfate
CID 163106819
[(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate
CID 163066204
17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
CID 72773225
[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 163181619
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
CID 44566724
(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312924
[3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-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]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate
CID 23427981
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143500829
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42552774
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11036620

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (CID 163165361) is [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is C=C(CC[C@@H](C)[C@H]1CC(O)C2[C@@H]3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?
The InChIKey is SNFUSAONSRLNKD-VZYWTXHWSA-N. The full InChI is InChI=1S/C38H64O15S/c1-18(20(3)15-49-36-34(33(29(43)17-51-36)53-54(46,47)48)52-35-32(45)31(44)28(42)16-50-35)6-7-19(2)24-14-27(41)30-22-13-26(40)25-12-21(39)8-10-37(25,4)23(22)9-11-38(24,30)5/h19-36,39-45H,1,6-17H2,2-5H3,(H,46,47,48)/t19-,20?,21+,22-,23?,24-,25?,26+,27?,28-,29-,30?,31+,32-,33+,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?
[(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate has a molecular weight of 792.98 g/mol, XLogP of 1.30, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,6S,8R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 163165361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).