[(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane

C39H74O2Si2 — CID 11678985

About [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane

[(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane (PubChem CID 11678985) has the molecular formula C39H74O2Si2 and a molecular weight of 631.19 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane
• PubChem CID: 11678985
• Molecular Formula: C39H74O2Si2
• Molecular Weight: 631.19 g/mol
• Exact Mass: 630.52
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C39H74O2Si2/c1-12-42(13-2,14-3)40-32-23-25-38(10)31(27-32)21-22-33-34(38)24-26-39(11)35(33)28-36(41-43(15-4,16-5)17-6)37(39)30(9)20-18-19-29(7)8/h21,29-30,32-37H,12-20,22-28H2,1-11H3/t30-,32+,33-,34+,35+,36+,37+,38+,39+/m1/s1
• InChIKey: SJFZCOVZZHCZOW-XUNKLROCSA-N
• XLogP: 12.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.19
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane?

The IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane (CID 11678985) is [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane.

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

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is SJFZCOVZZHCZOW-XUNKLROCSA-N. The full InChI is InChI=1S/C39H74O2Si2/c1-12-42(13-2,14-3)40-32-23-25-38(10)31(27-32)21-22-33-34(38)24-26-39(11)35(33)28-36(41-43(15-4,16-5)17-6)37(39)30(9)20-18-19-29(7)8/h21,29-30,32-37H,12-20,22-28H2,1-11H3/t30-,32+,33-,34+,35+,36+,37+,38+,39+/m1/s1.

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

[(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane has a molecular weight of 631.19 g/mol, XLogP of 12.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy-triethylsilane is sourced from PubChem (CID 11678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).