(1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

C41H64O12 — CID 162892161

About (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

(1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (PubChem CID 162892161) has the molecular formula C41H64O12 and a molecular weight of 748.95 g/mol. Its IUPAC name is (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.

Molecular Properties

• Compound Name: (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• PubChem CID: 162892161
• Molecular Formula: C41H64O12
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.44
• IUPAC Name: (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• SMILES: CC(C)=C/C=C/C(C)=C/[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2
• InChI: InChI=1S/C41H64O12/c1-22(2)9-8-10-23(3)17-24-11-12-28-39(6)15-14-29(38(4,5)27(39)13-16-40(28,7)41(24)18-30(44)50-21-41)52-36-34(48)35(25(43)20-49-36)53-37-33(47)32(46)31(45)26(19-42)51-37/h8-10,17,24-29,31-37,42-43,45-48H,11-16,18-21H2,1-7H3/b10-8+,23-17+/t24-,25+,26-,27+,28-,29-,31-,32+,33-,34-,35+,36+,37+,39+,40-,41+/m1/s1
• InChIKey: ZRFQWRYKFYQOTM-IYVQGDRVSA-N
• XLogP: 3.31
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The IUPAC name of (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (CID 162892161) is (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.

What is the SMILES notation for (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The canonical SMILES for (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is CC(C)=C/C=C/C(C)=C/[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2.

What is the InChIKey of (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The InChIKey is ZRFQWRYKFYQOTM-IYVQGDRVSA-N. The full InChI is InChI=1S/C41H64O12/c1-22(2)9-8-10-23(3)17-24-11-12-28-39(6)15-14-29(38(4,5)27(39)13-16-40(28,7)41(24)18-30(44)50-21-41)52-36-34(48)35(25(43)20-49-36)53-37-33(47)32(46)31(45)26(19-42)51-37/h8-10,17,24-29,31-37,42-43,45-48H,11-16,18-21H2,1-7H3/b10-8+,23-17+/t24-,25+,26-,27+,28-,29-,31-,32+,33-,34-,35+,36+,37+,39+,40-,41+/m1/s1.

What are the key properties of (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

(1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one has a molecular weight of 748.95 g/mol, XLogP of 3.31, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is sourced from PubChem (CID 162892161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).