sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate

C29H39NaO7S — CID 42630195

About sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate

sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate (PubChem CID 42630195) has the molecular formula C29H39NaO7S and a molecular weight of 554.68 g/mol. Its IUPAC name is sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate.

Molecular Properties

• Compound Name: sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
• PubChem CID: 42630195
• Molecular Formula: C29H39NaO7S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.23
• IUPAC Name: sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
• SMILES: Cc1c(O)c(O)cc2c1C(S(=O)(=O)[O-])C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.[Na+]
• InChI: InChI=1S/C29H40O7S.Na/c1-16-22-17(13-18(30)23(16)31)27(4)10-12-29(6)21-15-26(3,24(32)33)8-7-25(21,2)9-11-28(29,5)20(27)14-19(22)37(34,35)36;/h13-14,19,21,30-31H,7-12,15H2,1-6H3,(H,32,33)(H,34,35,36);/q;+1/p-1/t19?,21-,25-,26-,27+,28-,29+;/m1./s1
• InChIKey: OTWRHQIFVNOFIE-RECVLBIZSA-M
• XLogP: 2.69
• TPSA: 134.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate?

The IUPAC name of sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate (CID 42630195) is sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate.

What is the SMILES notation for sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate?

The canonical SMILES for sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate is Cc1c(O)c(O)cc2c1C(S(=O)(=O)[O-])C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.[Na+].

What is the InChIKey of sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate?

The InChIKey is OTWRHQIFVNOFIE-RECVLBIZSA-M. The full InChI is InChI=1S/C29H40O7S.Na/c1-16-22-17(13-18(30)23(16)31)27(4)10-12-29(6)21-15-26(3,24(32)33)8-7-25(21,2)9-11-28(29,5)20(27)14-19(22)37(34,35)36;/h13-14,19,21,30-31H,7-12,15H2,1-6H3,(H,32,33)(H,34,35,36);/q;+1/p-1/t19?,21-,25-,26-,27+,28-,29+;/m1./s1.

What are the key properties of sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate?

sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate has a molecular weight of 554.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate is sourced from PubChem (CID 42630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).