[4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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

C27H44O13S2 — CID 23428222

About [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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

[4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 23428222) has the molecular formula C27H44O13S2 and a molecular weight of 640.77 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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: [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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: 23428222
• Molecular Formula: C27H44O13S2
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.22
• IUPAC Name: [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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: CC1OC(O[C@H]2CC3C(=CCC4(C)C3CCC4[C@@H](C)O)C3(C)CCC(OS(=O)(=O)O)CC23)C(O)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C27H44O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,13-18,20-25,28-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/t13-,14?,15?,16?,17?,18?,20?,21+,22?,23?,24?,25?,26?,27?/m1/s1
• InChIKey: KINAYOQWNBLBNO-KIUUCKJLSA-N
• XLogP: 1.78
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 23428222) is [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 CC1OC(O[C@H]2CC3C(=CCC4(C)C3CCC4[C@@H](C)O)C3(C)CCC(OS(=O)(=O)O)CC23)C(O)C(O)C1OS(=O)(=O)O.

What is the InChIKey of [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 KINAYOQWNBLBNO-KIUUCKJLSA-N. The full InChI is InChI=1S/C27H44O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,13-18,20-25,28-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/t13-,14?,15?,16?,17?,18?,20?,21+,22?,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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?

[4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 640.77 g/mol, XLogP of 1.78, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[[(6S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-3-sulfooxy-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 23428222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).