[(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

C32H56O11S — CID 163163335

About [(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

[(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 (PubChem CID 163163335) has the molecular formula C32H56O11S and a molecular weight of 648.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163163335
• Molecular Formula: C32H56O11S
• Molecular Weight: 648.86 g/mol
• Exact Mass: 648.35
• IUPAC Name: [(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
• SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H56O11S/c1-16(2)25(42-30-29(37)28(36)26(15-41-30)43-44(38,39)40)7-6-17(3)21-14-24(35)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-37H,6-15H2,1-5H3,(H,38,39,40)/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32-/m1/s1
• InChIKey: RTMIXBKSDBGHQU-DQFYQUKLSA-N
• XLogP: 2.67
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O.

What is the InChIKey of [(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?

The InChIKey is RTMIXBKSDBGHQU-DQFYQUKLSA-N. The full InChI is InChI=1S/C32H56O11S/c1-16(2)25(42-30-29(37)28(36)26(15-41-30)43-44(38,39)40)7-6-17(3)21-14-24(35)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-37H,6-15H2,1-5H3,(H,38,39,40)/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 648.86 g/mol, XLogP of 2.67, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163163335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).