[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

C27H44O10S — CID 162994529

About [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate

[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 162994529) has the molecular formula C27H44O10S and a molecular weight of 560.71 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
• PubChem CID: 162994529
• Molecular Formula: C27H44O10S
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.27
• IUPAC Name: [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
• SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C27H44O10S/c1-13(28)17-5-6-18-16-12-21(36-25-23(31)22(30)24(14(2)35-25)37-38(32,33)34)20-11-15(29)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,13-18,20-25,28-31H,5-7,9-12H2,1-4H3,(H,32,33,34)/t13-,14-,15-,16-,17+,18-,20+,21-,22+,23-,24+,25+,26+,27+/m0/s1
• InChIKey: TWXRWBOLBXEMGH-UEDYQZCWSA-N
• XLogP: 1.96
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate (CID 162994529) is [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is C[C@H](O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

The InChIKey is TWXRWBOLBXEMGH-UEDYQZCWSA-N. The full InChI is InChI=1S/C27H44O10S/c1-13(28)17-5-6-18-16-12-21(36-25-23(31)22(30)24(14(2)35-25)37-38(32,33)34)20-11-15(29)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,13-18,20-25,28-31H,5-7,9-12H2,1-4H3,(H,32,33,34)/t13-,14-,15-,16-,17+,18-,20+,21-,22+,23-,24+,25+,26+,27+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate?

[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 560.71 g/mol, XLogP of 1.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 162994529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).