[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate

C32H36O7 — CID 70615647

About [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate

[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate (PubChem CID 70615647) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
• PubChem CID: 70615647
• Molecular Formula: C32H36O7
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.25
• IUPAC Name: [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C32H36O7/c1-5-27(36)39-32(26(35)18-38-29(37)20-9-7-6-8-10-20)19(2)15-24-23-12-11-21-16-22(33)13-14-30(21,3)28(23)25(34)17-31(24,32)4/h6-14,16,19,23-25,28,34H,5,15,17-18H2,1-4H3/t19?,23-,24-,25?,28+,30-,31-,32-/m0/s1
• InChIKey: NALVRAVMMIKTGD-WBPJVGHQSA-N
• XLogP: 4.41
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate?

The IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate (CID 70615647) is [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate.

What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate?

The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate is CCC(=O)O[C@]1(C(=O)COC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate?

The InChIKey is NALVRAVMMIKTGD-WBPJVGHQSA-N. The full InChI is InChI=1S/C32H36O7/c1-5-27(36)39-32(26(35)18-38-29(37)20-9-7-6-8-10-20)19(2)15-24-23-12-11-21-16-22(33)13-14-30(21,3)28(23)25(34)17-31(24,32)4/h6-14,16,19,23-25,28,34H,5,15,17-18H2,1-4H3/t19?,23-,24-,25?,28+,30-,31-,32-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate?

[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate has a molecular weight of 532.63 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 70615647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).