4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

C30H34O10 — CID 70358037

About 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 70358037) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
• PubChem CID: 70358037
• Molecular Formula: C30H34O10
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(OC(=O)c2ccco2)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
• InChI: InChI=1S/C30H34O10/c1-28-11-9-18(31)14-17(28)5-6-19-20-10-12-30(37,23(32)16-39-25(35)8-7-24(33)34)29(20,2)15-22(26(19)28)40-27(36)21-4-3-13-38-21/h3-4,9,11,13-14,19-20,22,26,37H,5-8,10,12,15-16H2,1-2H3,(H,33,34)/t19-,20-,22?,26+,28-,29-,30-/m0/s1
• InChIKey: PWYVJYTVKPJKFU-GWYAFEFISA-N
• XLogP: 3.43
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 70358037) is 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(OC(=O)c2ccco2)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The InChIKey is PWYVJYTVKPJKFU-GWYAFEFISA-N. The full InChI is InChI=1S/C30H34O10/c1-28-11-9-18(31)14-17(28)5-6-19-20-10-12-30(37,23(32)16-39-25(35)8-7-24(33)34)29(20,2)15-22(26(19)28)40-27(36)21-4-3-13-38-21/h3-4,9,11,13-14,19-20,22,26,37H,5-8,10,12,15-16H2,1-2H3,(H,33,34)/t19-,20-,22?,26+,28-,29-,30-/m0/s1.

What are the key properties of 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?

4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 554.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8S,9S,10R,13S,14S,17R)-11-(furan-2-carbonyloxy)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 70358037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).