2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

C35H56O11 — CID 162905003

About 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 162905003) has the molecular formula C35H56O11 and a molecular weight of 652.82 g/mol. Its IUPAC name is 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 162905003
• Molecular Formula: C35H56O11
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.38
• IUPAC Name: 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• SMILES: COC1CC(OC2CCC3(C)C(CCC45OC6(C)OC(C34)C(O)C3(C)C6CCC53)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O
• InChI: InChI=1S/C35H56O11/c1-16-24(36)27(40-7)25(37)31(42-16)44-26-17(2)41-23(15-20(26)39-6)43-19-11-12-32(3)18(14-19)10-13-35-22-9-8-21-33(22,4)30(38)28(29(32)35)45-34(21,5)46-35/h16-31,36-38H,8-15H2,1-7H3
• InChIKey: GGLFJRGOZFRYPI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 134.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (CID 162905003) is 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is COC1CC(OC2CCC3(C)C(CCC45OC6(C)OC(C34)C(O)C3(C)C6CCC53)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O.

What is the InChIKey of 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is GGLFJRGOZFRYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O11/c1-16-24(36)27(40-7)25(37)31(42-16)44-26-17(2)41-23(15-20(26)39-6)43-19-11-12-32(3)18(14-19)10-13-35-22-9-8-21-33(22,4)30(38)28(29(32)35)45-34(21,5)46-35/h16-31,36-38H,8-15H2,1-7H3.

What are the key properties of 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 652.82 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl)oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 162905003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).