[(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

C39H64O15S — CID 162874291

About [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

[(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 162874291) has the molecular formula C39H64O15S and a molecular weight of 804.99 g/mol. Its IUPAC name is [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 162874291
• Molecular Formula: C39H64O15S
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.40
• IUPAC Name: [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@@]1(C)CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]1[C@@H](OS(=O)(=O)O)C3
• InChI: InChI=1S/C39H64O15S/c1-19(2)7-6-8-20(3)23-9-10-24-22-16-27(54-55(47,48)49)26-15-21(11-13-39(26,5)25(22)12-14-38(23,24)4)50-37-35(33(45)31(43)29(18-41)52-37)53-36-34(46)32(44)30(42)28(17-40)51-36/h7,20-21,23-24,26-37,40-46H,6,8-18H2,1-5H3,(H,47,48,49)/t20-,21-,23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+/m0/s1
• InChIKey: WOEPKUXUMMUZSI-AVEGYQFVSA-N
• XLogP: 1.90
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The IUPAC name of [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 162874291) is [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

What is the SMILES notation for [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The canonical SMILES for [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@@]1(C)CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]1[C@@H](OS(=O)(=O)O)C3.

What is the InChIKey of [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The InChIKey is WOEPKUXUMMUZSI-AVEGYQFVSA-N. The full InChI is InChI=1S/C39H64O15S/c1-19(2)7-6-8-20(3)23-9-10-24-22-16-27(54-55(47,48)49)26-15-21(11-13-39(26,5)25(22)12-14-38(23,24)4)50-37-35(33(45)31(43)29(18-41)52-37)53-36-34(46)32(44)30(42)28(17-40)51-36/h7,20-21,23-24,26-37,40-46H,6,8-18H2,1-5H3,(H,47,48,49)/t20-,21-,23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+/m0/s1.

What are the key properties of [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

[(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 804.99 g/mol, XLogP of 1.90, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6S,10S,13S,14S,17S)-3-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 162874291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).