2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H50O13 — CID 163116350

About 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163116350) has the molecular formula C32H50O13 and a molecular weight of 642.74 g/mol. Its IUPAC name is 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163116350
• Molecular Formula: C32H50O13
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.33
• IUPAC Name: 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=CC1(C)C=C2C=CC3C(C)(CC(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3(C)CO)C2CC1
• InChI: InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(35)27(32(20,4)14-34)45-29-26(41)24(39)22(37)19(44-29)13-42-28-25(40)23(38)21(36)18(12-33)43-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3
• InChIKey: ZSUZJKQWAABKIY-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163116350) is 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC1(C)C=C2C=CC3C(C)(CC(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3(C)CO)C2CC1.

What is the InChIKey of 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZSUZJKQWAABKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(35)27(32(20,4)14-34)45-29-26(41)24(39)22(37)19(44-29)13-42-28-25(40)23(38)21(36)18(12-33)43-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3.

What are the key properties of 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 642.74 g/mol, XLogP of -1.52, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163116350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).