(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H50O2Si — CID 22865897

About (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22865897) has the molecular formula C30H50O2Si and a molecular weight of 470.81 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 22865897
• Molecular Formula: C30H50O2Si
• Molecular Weight: 470.81 g/mol
• Exact Mass: 470.36
• IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=CCCCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C30H50O2Si/c1-9-10-11-12-21-19-23(31)20-22-13-14-24-25-15-16-27(32-33(7,8)28(2,3)4)29(25,5)18-17-26(24)30(21,22)6/h9,20-21,24-27H,1,10-19H2,2-8H3/t21?,24-,25-,26-,27+,29-,30-/m0/s1
• InChIKey: OXLQNTVNLCEZAX-RPNBHWQVSA-N
• XLogP: 8.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.81
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22865897) is (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=CCCCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@]21C.

What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is OXLQNTVNLCEZAX-RPNBHWQVSA-N. The full InChI is InChI=1S/C30H50O2Si/c1-9-10-11-12-21-19-23(31)20-22-13-14-24-25-15-16-27(32-33(7,8)28(2,3)4)29(25,5)18-17-26(24)30(21,22)6/h9,20-21,24-27H,1,10-19H2,2-8H3/t21?,24-,25-,26-,27+,29-,30-/m0/s1.

What are the key properties of (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.81 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22865897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).