[3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate

C39H62O13 — CID 14608431

About [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate

[3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate (PubChem CID 14608431) has the molecular formula C39H62O13 and a molecular weight of 738.91 g/mol. Its IUPAC name is [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate.

Molecular Properties

• Compound Name: [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate
• PubChem CID: 14608431
• Molecular Formula: C39H62O13
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.42
• IUPAC Name: [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-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)OC(C)=O
• InChI: InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3
• InChIKey: WJUNHXCRPOFGDO-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate?

The IUPAC name of [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate (CID 14608431) is [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate.

What is the SMILES notation for [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate?

The canonical SMILES for [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-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)OC(C)=O.

What is the InChIKey of [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate?

The InChIKey is WJUNHXCRPOFGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3.

What are the key properties of [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate?

[3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate has a molecular weight of 738.91 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-acetyloxypropan-2-yl)-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-hydroxyheptan-2-yl] acetate is sourced from PubChem (CID 14608431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).