(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid

C24H32O12S — CID 91971868

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid (PubChem CID 91971868) has the molecular formula C24H32O12S and a molecular weight of 547.59 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 91971868
• Molecular Formula: C24H32O12S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.18
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
• SMILES: [2H]c1cc2c(c([2H])c1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([2H])O
• InChI: InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1/i3D,8D,21D
• InChIKey: ATNWFRGUDKUYOG-XCIGTELMSA-N
• XLogP: -0.03
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	-0.03
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 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid (CID 91971868) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid is [2H]c1cc2c(c([2H])c1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([2H])O.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is ATNWFRGUDKUYOG-XCIGTELMSA-N. The full InChI is InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1/i3D,8D,21D.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 547.59 g/mol, XLogP of -0.03, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91971868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).