[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C27H40O9 — CID 4624157

About [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 4624157) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 4624157
• Molecular Formula: C27H40O9
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.27
• IUPAC Name: [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)C1CCC2(O)C3CCC4(O)CC(OC(C)=O)CCC4(COC(C)=O)C3CCC12C
• InChI: InChI=1S/C27H40O9/c1-16(28)34-14-23(31)22-8-12-27(33)21-7-11-26(32)13-19(36-18(3)30)5-10-25(26,15-35-17(2)29)20(21)6-9-24(22,27)4/h19-22,32-33H,5-15H2,1-4H3
• InChIKey: ZTWWQCOHUBHIGI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 4624157) is [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

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

The canonical SMILES for [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2(O)C3CCC4(O)CC(OC(C)=O)CCC4(COC(C)=O)C3CCC12C.

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

The InChIKey is ZTWWQCOHUBHIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O9/c1-16(28)34-14-23(31)22-8-12-27(33)21-7-11-26(32)13-19(36-18(3)30)5-10-25(26,15-35-17(2)29)20(21)6-9-24(22,27)4/h19-22,32-33H,5-15H2,1-4H3.

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

[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 508.61 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 4624157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).