2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

C61H100O30 — CID 162970607

About 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162970607) has the molecular formula C61H100O30 and a molecular weight of 1313.44 g/mol. Its IUPAC name is 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162970607
• Molecular Formula: C61H100O30
• Molecular Weight: 1313.44 g/mol
• Exact Mass: 1312.63
• IUPAC Name: 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CCC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C61H100O30/c1-23-9-14-61(81-19-23)24(2)37-33(91-61)8-7-28-27-6-5-25-15-26(10-12-59(25,3)29(27)11-13-60(28,37)4)82-58-52(90-56-46(76)48(41(71)34(16-62)84-56)86-53-44(74)38(68)30(65)20-78-53)50(43(73)36(18-64)85-58)88-55-47(77)49(42(72)35(17-63)83-55)87-57-51(40(70)32(67)22-80-57)89-54-45(75)39(69)31(66)21-79-54/h23-58,62-77H,5-22H2,1-4H3
• InChIKey: ZOYDDSZKBYGUEQ-UHFFFAOYSA-N
• XLogP: -4.95
• TPSA: 452.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.44
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 162970607) is 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is CC1CCC2(OC1)OC1CCC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is ZOYDDSZKBYGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H100O30/c1-23-9-14-61(81-19-23)24(2)37-33(91-61)8-7-28-27-6-5-25-15-26(10-12-59(25,3)29(27)11-13-60(28,37)4)82-58-52(90-56-46(76)48(41(71)34(16-62)84-56)86-53-44(74)38(68)30(65)20-78-53)50(43(73)36(18-64)85-58)88-55-47(77)49(42(72)35(17-63)83-55)87-57-51(40(70)32(67)22-80-57)89-54-45(75)39(69)31(66)21-79-54/h23-58,62-77H,5-22H2,1-4H3.

What are the key properties of 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 1313.44 g/mol, XLogP of -4.95, 15 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(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]-9-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162970607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).