[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate

C38H68O4Si — CID 135011605

About [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate

[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate (PubChem CID 135011605) has the molecular formula C38H68O4Si and a molecular weight of 617.04 g/mol. Its IUPAC name is [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate
• PubChem CID: 135011605
• Molecular Formula: C38H68O4Si
• Molecular Weight: 617.04 g/mol
• Exact Mass: 616.49
• IUPAC Name: [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C38H68O4Si/c1-25(24-41-34(40)35(3,4)5)14-13-15-26(2)33-32(39)23-31-29-17-16-27-22-28(42-43(11,12)36(6,7)8)18-20-37(27,9)30(29)19-21-38(31,33)10/h16,25-26,28-33,39H,13-15,17-24H2,1-12H3/t25-,26-,28+,29-,30+,31+,32+,33+,37+,38+/m1/s1
• InChIKey: JPFSFLHZCXFWOB-ULIOSOPWSA-N
• XLogP: 9.96
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.04
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate (CID 135011605) is [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate is C[C@H](CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate?

The InChIKey is JPFSFLHZCXFWOB-ULIOSOPWSA-N. The full InChI is InChI=1S/C38H68O4Si/c1-25(24-41-34(40)35(3,4)5)14-13-15-26(2)33-32(39)23-31-29-17-16-27-22-28(42-43(11,12)36(6,7)8)18-20-37(27,9)30(29)19-21-38(31,33)10/h16,25-26,28-33,39H,13-15,17-24H2,1-12H3/t25-,26-,28+,29-,30+,31+,32+,33+,37+,38+/m1/s1.

What are the key properties of [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate?

[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate has a molecular weight of 617.04 g/mol, XLogP of 9.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135011605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).