5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one

C39H53F9O4S2 — CID 129287010

IUPAC5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one
SMILESCC(C)CCC(C(=O)CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)C1CCSSC1
InChIInChI=1S/C39H53F9O4S2/c1-24(2)7-10-29(26-16-21-53-54-23-26)33(49)6-4-18-50-27-9-12-28-25(22-27)8-11-31-30(28)15-17-35(3)32(31)13-14-34(35)51-19-5-20-52-36(37(40,41)42,38(43,44)45)39(46,47)48/h9,12,22,24,26,29-32,34H,4-8,10-11,13-21,23H2,1-3H3
InChIKeyFVWRIVAZHVCGEQ-UHFFFAOYSA-N
MW820.96 g/mol
LogP11.94
Rot. Bonds16

About 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one

5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one (PubChem CID 129287010) has the molecular formula C39H53F9O4S2 and a molecular weight of 820.96 g/mol. Its IUPAC name is 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one.

Molecular Properties

Compound Name5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one
PubChem CID129287010
Molecular FormulaC39H53F9O4S2
Molecular Weight820.96 g/mol
Exact Mass820.32
IUPAC Name5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one
SMILESCC(C)CCC(C(=O)CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)C1CCSSC1
InChIInChI=1S/C39H53F9O4S2/c1-24(2)7-10-29(26-16-21-53-54-23-26)33(49)6-4-18-50-27-9-12-28-25(22-27)8-11-31-30(28)15-17-35(3)32(31)13-14-34(35)51-19-5-20-52-36(37(40,41)42,38(43,44)45)39(46,47)48/h9,12,22,24,26,29-32,34H,4-8,10-11,13-21,23H2,1-3H3
InChIKeyFVWRIVAZHVCGEQ-UHFFFAOYSA-N
XLogP11.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.96
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one?
The IUPAC name of 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one (CID 129287010) is 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one.
What is the SMILES notation for 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one?
The canonical SMILES for 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one is CC(C)CCC(C(=O)CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)C1CCSSC1.
What is the InChIKey of 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one?
The InChIKey is FVWRIVAZHVCGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53F9O4S2/c1-24(2)7-10-29(26-16-21-53-54-23-26)33(49)6-4-18-50-27-9-12-28-25(22-27)8-11-31-30(28)15-17-35(3)32(31)13-14-34(35)51-19-5-20-52-36(37(40,41)42,38(43,44)45)39(46,47)48/h9,12,22,24,26,29-32,34H,4-8,10-11,13-21,23H2,1-3H3.
What are the key properties of 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one?
5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one has a molecular weight of 820.96 g/mol, XLogP of 11.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithian-4-yl)-1-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-methylnonan-4-one is sourced from PubChem (CID 129287010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).