1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol

C27H50O3Si2 — CID 634803

About 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol

1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 634803) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 634803
• Molecular Formula: C27H50O3Si2
• Molecular Weight: 478.87 g/mol
• Exact Mass: 478.33
• IUPAC Name: 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: CC(O)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H50O3Si2/c1-19(28)27(30-32(7,8)9)17-14-24-22-11-10-20-18-21(29-31(4,5)6)12-15-25(20,2)23(22)13-16-26(24,27)3/h10,19,21-24,28H,11-18H2,1-9H3
• InChIKey: YYSVYUWQQKDKFR-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.87
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol?

The IUPAC name of 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol (CID 634803) is 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol.

What is the SMILES notation for 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol?

The canonical SMILES for 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol is CC(O)C1(O[Si](C)(C)C)CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C.

What is the InChIKey of 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol?

The InChIKey is YYSVYUWQQKDKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-19(28)27(30-32(7,8)9)17-14-24-22-11-10-20-18-21(29-31(4,5)6)12-15-25(20,2)23(22)13-16-26(24,27)3/h10,19,21-24,28H,11-18H2,1-9H3.

What are the key properties of 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol?

1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 478.87 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 634803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).