[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C37H54O11 — CID 163005960

About [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 163005960) has the molecular formula C37H54O11 and a molecular weight of 674.83 g/mol. Its IUPAC name is [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 163005960
• Molecular Formula: C37H54O11
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.37
• IUPAC Name: [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)CCC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)OCC(O)C1O
• InChI: InChI=1S/C37H54O11/c1-19(38)47-28-27(42)23(40)18-46-31(28)48-24-17-36(8)25-11-10-20-21(16-22(39)30(43)33(20,4)5)34(25,6)14-15-35(36,7)29(24)37(9,45)26(41)12-13-32(2,3)44/h10,12-13,16,21,23-25,27-29,31,39-40,42,44-45H,11,14-15,17-18H2,1-9H3
• InChIKey: UMUGPJUWSBVZGS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The IUPAC name of [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 163005960) is [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

What is the SMILES notation for [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The canonical SMILES for [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)OC1C(OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)CCC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)OCC(O)C1O.

What is the InChIKey of [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The InChIKey is UMUGPJUWSBVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O11/c1-19(38)47-28-27(42)23(40)18-46-31(28)48-24-17-36(8)25-11-10-20-21(16-22(39)30(43)33(20,4)5)34(25,6)14-15-35(36,7)29(24)37(9,45)26(41)12-13-32(2,3)44/h10,12-13,16,21,23-25,27-29,31,39-40,42,44-45H,11,14-15,17-18H2,1-9H3.

What are the key properties of [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 674.83 g/mol, XLogP of 3.47, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163005960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).