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

C32H55F3OSi — CID 590812

IUPAC[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)CCC(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C32H55F3OSi/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-37(6,7)20-19-32(33,34)35)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3
InChIKeyRBMAKASULXINGT-UHFFFAOYSA-N
MW540.87 g/mol
LogP10.57
Rot. Bonds9

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

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane (PubChem CID 590812) has the molecular formula C32H55F3OSi and a molecular weight of 540.87 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane.

Molecular Properties

Compound Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane
PubChem CID590812
Molecular FormulaC32H55F3OSi
Molecular Weight540.87 g/mol
Exact Mass540.40
IUPAC Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)CCC(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C32H55F3OSi/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-37(6,7)20-19-32(33,34)35)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3
InChIKeyRBMAKASULXINGT-UHFFFAOYSA-N
XLogP10.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane?
The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane (CID 590812) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane.
What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane?
The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane is CC(C)CCCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)CCC(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane?
The InChIKey is RBMAKASULXINGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F3OSi/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-37(6,7)20-19-32(33,34)35)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3.
What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane?
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane has a molecular weight of 540.87 g/mol, XLogP of 10.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane is sourced from PubChem (CID 590812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).