[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

C34H54O9 — CID 162931159

About [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 162931159) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 162931159
• Molecular Formula: C34H54O9
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.38
• IUPAC Name: [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CCO[C@@H]1O[C@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]21C
• InChI: InChI=1S/C34H54O9/c1-10-41-29-18(13-21(43-29)28(39)31(5,6)40)19-11-12-22-32(19,7)16-20(36)27-33(8)23(30(3,4)24(37)15-25(33)38)14-26(34(22,27)9)42-17(2)35/h12,18-21,23,25-29,36,38-40H,10-11,13-16H2,1-9H3/t18-,19-,20+,21-,23-,25-,26+,27+,28-,29+,32-,33+,34+/m0/s1
• InChIKey: VGZXJELFTBBATE-QHPUTXPRSA-N
• XLogP: 3.54
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 162931159) is [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is CCO[C@@H]1O[C@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]21C.

What is the InChIKey of [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is VGZXJELFTBBATE-QHPUTXPRSA-N. The full InChI is InChI=1S/C34H54O9/c1-10-41-29-18(13-21(43-29)28(39)31(5,6)40)19-11-12-22-32(19,7)16-20(36)27-33(8)23(30(3,4)24(37)15-25(33)38)14-26(34(22,27)9)42-17(2)35/h12,18-21,23,25-29,36,38-40H,10-11,13-16H2,1-9H3/t18-,19-,20+,21-,23-,25-,26+,27+,28-,29+,32-,33+,34+/m0/s1.

What are the key properties of [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?

[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 606.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 162931159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).