(8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C50H82O7Si2 — CID 57202469

About (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 57202469) has the molecular formula C50H82O7Si2 and a molecular weight of 851.37 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 57202469
• Molecular Formula: C50H82O7Si2
• Molecular Weight: 851.37 g/mol
• Exact Mass: 850.56
• IUPAC Name: (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(CC1CC(O)CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C)C[Si](C)(C)O[Si](C)(C)CC(C)CC1CC(O)CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
• InChI: InChI=1S/C50H82O7Si2/c1-29(19-31-21-35(51)23-33-25-41(53)45-37-11-13-43(55)47(37,3)17-15-39(45)49(31,33)5)27-58(7,8)57-59(9,10)28-30(2)20-32-22-36(52)24-34-26-42(54)46-38-12-14-44(56)48(38,4)18-16-40(46)50(32,34)6/h25-26,29-32,35-42,45-46,51-54H,11-24,27-28H2,1-10H3/t29?,30?,31?,32?,35?,36?,37-,38-,39+,40+,41?,42?,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: OJOKPQYIPPJZPK-LMESOJILSA-N
• XLogP: 9.65
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.37
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 57202469) is (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(CC1CC(O)CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C)C[Si](C)(C)O[Si](C)(C)CC(C)CC1CC(O)CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C.

What is the InChIKey of (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is OJOKPQYIPPJZPK-LMESOJILSA-N. The full InChI is InChI=1S/C50H82O7Si2/c1-29(19-31-21-35(51)23-33-25-41(53)45-37-11-13-43(55)47(37,3)17-15-39(45)49(31,33)5)27-58(7,8)57-59(9,10)28-30(2)20-32-22-36(52)24-34-26-42(54)46-38-12-14-44(56)48(38,4)18-16-40(46)50(32,34)6/h25-26,29-32,35-42,45-46,51-54H,11-24,27-28H2,1-10H3/t29?,30?,31?,32?,35?,36?,37-,38-,39+,40+,41?,42?,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

(8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 851.37 g/mol, XLogP of 9.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-1-[3-[[[3-[(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57202469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).