(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C33H57ClO2Si — CID 174025640

About (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 174025640) has the molecular formula C33H57ClO2Si and a molecular weight of 549.36 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 174025640
• Molecular Formula: C33H57ClO2Si
• Molecular Weight: 549.36 g/mol
• Exact Mass: 548.38
• IUPAC Name: (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCCl)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H57ClO2Si/c1-32(2,3)37(5,6)36-30-18-17-29-31-24(14-12-10-8-7-9-11-13-21-34)22-25-23-26(35)15-16-27(25)28(31)19-20-33(29,30)4/h23-24,27-31H,7-22H2,1-6H3/t24-,27+,28-,29+,30?,31-,33+/m1/s1
• InChIKey: HGXGYHFTKTXAAI-MBJQFJPBSA-N
• XLogP: 10.10
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	10.10
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 174025640) is (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)OC1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCCl)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.

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

The InChIKey is HGXGYHFTKTXAAI-MBJQFJPBSA-N. The full InChI is InChI=1S/C33H57ClO2Si/c1-32(2,3)37(5,6)36-30-18-17-29-31-24(14-12-10-8-7-9-11-13-21-34)22-25-23-26(35)15-16-27(25)28(31)19-20-33(29,30)4/h23-24,27-31H,7-22H2,1-6H3/t24-,27+,28-,29+,30?,31-,33+/m1/s1.

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

(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 549.36 g/mol, XLogP of 10.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 174025640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).