(1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

C35H54O12S — CID 90860885

About (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

(1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (PubChem CID 90860885) has the molecular formula C35H54O12S and a molecular weight of 698.87 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• PubChem CID: 90860885
• Molecular Formula: C35H54O12S
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.33
• IUPAC Name: (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)O)C(C)(C)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C35H54O12S/c1-18-9-14-34(29(38)39)15-16-35(30(40)41)20(25(34)19(18)2)7-8-23-32(5)12-11-24(31(3,4)22(32)10-13-33(23,35)6)46-28-27(47-48(42,43)44)26(37)21(36)17-45-28/h7,18-19,21-28,36-37H,8-17H2,1-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t18-,19+,21-,22?,23-,24+,25+,26+,27-,28+,32+,33-,34+,35-/m1/s1
• InChIKey: HMCKMPODDDRSBN-PQBRRNCQSA-N
• XLogP: 4.44
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (CID 90860885) is (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)O)C(C)(C)C5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The InChIKey is HMCKMPODDDRSBN-PQBRRNCQSA-N. The full InChI is InChI=1S/C35H54O12S/c1-18-9-14-34(29(38)39)15-16-35(30(40)41)20(25(34)19(18)2)7-8-23-32(5)12-11-24(31(3,4)22(32)10-13-33(23,35)6)46-28-27(47-48(42,43)44)26(37)21(36)17-45-28/h7,18-19,21-28,36-37H,8-17H2,1-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t18-,19+,21-,22?,23-,24+,25+,26+,27-,28+,32+,33-,34+,35-/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

(1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid has a molecular weight of 698.87 g/mol, XLogP of 4.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 90860885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).