2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C34H60O4Si2 — CID 57256264

About 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 57256264) has the molecular formula C34H60O4Si2 and a molecular weight of 589.02 g/mol. Its IUPAC name is 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• PubChem CID: 57256264
• Molecular Formula: C34H60O4Si2
• Molecular Weight: 589.02 g/mol
• Exact Mass: 588.40
• IUPAC Name: 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• SMILES: CC(C(=O)O)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H60O4Si2/c1-22(30(35)36)26-16-17-27-25-15-14-23-20-24(37-39(10,11)31(2,3)4)21-29(38-40(12,13)32(5,6)7)34(23,9)28(25)18-19-33(26,27)8/h14-15,22,24,26-29H,16-21H2,1-13H3,(H,35,36)/t22?,24?,26-,27+,28+,29?,33-,34+/m1/s1
• InChIKey: NENVRSRMCVKPIG-SXJQSXJZSA-N
• XLogP: 9.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.02
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The IUPAC name of 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 57256264) is 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

What is the SMILES notation for 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The canonical SMILES for 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is CC(C(=O)O)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The InChIKey is NENVRSRMCVKPIG-SXJQSXJZSA-N. The full InChI is InChI=1S/C34H60O4Si2/c1-22(30(35)36)26-16-17-27-25-15-14-23-20-24(37-39(10,11)31(2,3)4)21-29(38-40(12,13)32(5,6)7)34(23,9)28(25)18-19-33(26,27)8/h14-15,22,24,26-29H,16-21H2,1-13H3,(H,35,36)/t22?,24?,26-,27+,28+,29?,33-,34+/m1/s1.

What are the key properties of 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 589.02 g/mol, XLogP of 9.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 57256264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).