[6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate

C37H60O12 — CID 14608429

About [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate

[6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate (PubChem CID 14608429) has the molecular formula C37H60O12 and a molecular weight of 696.88 g/mol. Its IUPAC name is [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate.

Molecular Properties

• Compound Name: [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
• PubChem CID: 14608429
• Molecular Formula: C37H60O12
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.41
• IUPAC Name: [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(CCC(C)(O)C1C(=O)CC2C3CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C)C(C)(C)O
• InChI: InChI=1S/C37H60O12/c1-18(47-19(2)39)22(34(3,4)45)10-13-37(7,46)32-27(41)16-24-21-15-26(40)25-14-20(8-11-35(25,5)23(21)9-12-36(24,32)6)48-33-31(44)30(43)29(42)28(17-38)49-33/h18,20-25,28-33,38,42-46H,8-17H2,1-7H3
• InChIKey: JEUVQGUEZZSPHN-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate?

The IUPAC name of [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate (CID 14608429) is [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate.

What is the SMILES notation for [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate?

The canonical SMILES for [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate is CC(=O)OC(C)C(CCC(C)(O)C1C(=O)CC2C3CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C)C(C)(C)O.

What is the InChIKey of [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate?

The InChIKey is JEUVQGUEZZSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O12/c1-18(47-19(2)39)22(34(3,4)45)10-13-37(7,46)32-27(41)16-24-21-15-26(40)25-14-20(8-11-35(25,5)23(21)9-12-36(24,32)6)48-33-31(44)30(43)29(42)28(17-38)49-33/h18,20-25,28-33,38,42-46H,8-17H2,1-7H3.

What are the key properties of [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate?

[6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate has a molecular weight of 696.88 g/mol, XLogP of 2.06, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate is sourced from PubChem (CID 14608429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).