[5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

C34H50O11 — CID 3339876

About [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

[5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 3339876) has the molecular formula C34H50O11 and a molecular weight of 634.76 g/mol. Its IUPAC name is [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 3339876
• Molecular Formula: C34H50O11
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.34
• IUPAC Name: [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: COC1C(OC(C)=O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1OC(C)=O
• InChI: InChI=1S/C34H50O11/c1-18-27(43-19(2)35)28(40-6)29(44-20(3)36)30(42-18)45-22-7-11-31(4)24-8-12-32(5)23(21-15-26(37)41-17-21)10-14-34(32,39)25(24)9-13-33(31,38)16-22/h15,18,22-25,27-30,38-39H,7-14,16-17H2,1-6H3
• InChIKey: QTKBDFJFNUTVKR-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (CID 3339876) is [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is COC1C(OC(C)=O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1OC(C)=O.

What is the InChIKey of [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is QTKBDFJFNUTVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O11/c1-18-27(43-19(2)35)28(40-6)29(44-20(3)36)30(42-18)45-22-7-11-31(4)24-8-12-32(5)23(21-15-26(37)41-17-21)10-14-34(32,39)25(24)9-13-33(31,38)16-22/h15,18,22-25,27-30,38-39H,7-14,16-17H2,1-6H3.

What are the key properties of [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

[5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 634.76 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-6-[[5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 3339876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).