2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C29H36O14 — CID 163104612

About 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163104612) has the molecular formula C29H36O14 and a molecular weight of 608.59 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163104612
• Molecular Formula: C29H36O14
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1cc2ccc3c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)ccc3c2c(OC)c1O
• InChI: InChI=1S/C29H36O14/c1-11-19(30)22(33)24(35)28(41-11)40-10-17-20(31)23(34)25(36)29(43-17)42-15-8-7-13-14(26(15)38-3)6-5-12-9-16(37-2)21(32)27(39-4)18(12)13/h5-9,11,17,19-20,22-25,28-36H,10H2,1-4H3
• InChIKey: JRGKTSLTCMKOKE-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 206.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163104612) is 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is COc1cc2ccc3c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)ccc3c2c(OC)c1O.

What is the InChIKey of 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is JRGKTSLTCMKOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O14/c1-11-19(30)22(33)24(35)28(41-11)40-10-17-20(31)23(34)25(36)29(43-17)42-15-8-7-13-14(26(15)38-3)6-5-12-9-16(37-2)21(32)27(39-4)18(12)13/h5-9,11,17,19-20,22-25,28-36H,10H2,1-4H3.

What are the key properties of 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 608.59 g/mol, XLogP of -0.25, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163104612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).