(2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C40H66O13 — CID 162944998

About (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162944998) has the molecular formula C40H66O13 and a molecular weight of 754.96 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162944998
• Molecular Formula: C40H66O13
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.45
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1CC[C@@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](CO)O6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C40H66O13/c1-19-7-12-40(48-18-19)20(2)32-27(53-40)6-5-23-22-14-28(51-37-36(47)35(46)34(45)30(17-42)52-37)25-13-21(49-31-15-26(43)33(44)29(16-41)50-31)8-10-38(25,3)24(22)9-11-39(23,32)4/h19-37,41-47H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40-/m1/s1
• InChIKey: YWXFHQGVXGLPBC-FCKHDPIOSA-N
• XLogP: 1.83
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162944998) is (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1CC[C@@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](CO)O6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YWXFHQGVXGLPBC-FCKHDPIOSA-N. The full InChI is InChI=1S/C40H66O13/c1-19-7-12-40(48-18-19)20(2)32-27(53-40)6-5-23-22-14-28(51-37-36(47)35(46)34(45)30(17-42)52-37)25-13-21(49-31-15-26(43)33(44)29(16-41)50-31)8-10-38(25,3)24(22)9-11-39(23,32)4/h19-37,41-47H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 754.96 g/mol, XLogP of 1.83, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(1S,2R,3aS,5'R,5aR,5bR,7S,7aS,9S,11aR,11bS,13aS,13bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5',11a,13a-tetramethylspiro[3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-phenanthro[2,1-e][1]benzofuran-2,2'-oxane]-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162944998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).