[(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C35H56O8 — CID 118410240

About [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 118410240) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 118410240
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)O[C@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H56O8/c1-30(2)14-15-35(29(41)43-28-27(40)26(39)21(36)18-42-28)20(16-30)19-8-9-23-32(5)12-11-24(37)31(3,4)22(32)10-13-33(23,6)34(19,7)17-25(35)38/h8,20-28,36-40H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25?,26?,27+,28+,32-,33+,34+,35+/m0/s1
• InChIKey: YGAFHINWWWEPHN-XLVXAJHHSA-N
• XLogP: 4.10
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 118410240) is [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)O[C@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is YGAFHINWWWEPHN-XLVXAJHHSA-N. The full InChI is InChI=1S/C35H56O8/c1-30(2)14-15-35(29(41)43-28-27(40)26(39)21(36)18-42-28)20(16-30)19-8-9-23-32(5)12-11-24(37)31(3,4)22(32)10-13-33(23,6)34(19,7)17-25(35)38/h8,20-28,36-40H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25?,26?,27+,28+,32-,33+,34+,35+/m0/s1.

What are the key properties of [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 604.83 g/mol, XLogP of 4.10, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 118410240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).