[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate

C28H36F7NO4S — CID 142774659

IUPAC[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)OCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C28H36F7NO4S/c1-3-25-15-11-18-17-19(9-10-20(18)21(25)12-14-24(2)13-6-7-22(24)25)36-41(38,39)40-16-5-4-8-23(37)26(29,30)27(31,32)28(33,34)35/h3,9-10,17,21-23,36-37H,1,4-8,11-16H2,2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyZVOWKEMXONLSFH-UUFXTFJOSA-N
MW615.65 g/mol
LogP7.53
Rot. Bonds11

About [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate

[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate (PubChem CID 142774659) has the molecular formula C28H36F7NO4S and a molecular weight of 615.65 g/mol. Its IUPAC name is [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate.

Molecular Properties

Compound Name[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate
PubChem CID142774659
Molecular FormulaC28H36F7NO4S
Molecular Weight615.65 g/mol
Exact Mass615.23
IUPAC Name[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)OCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C28H36F7NO4S/c1-3-25-15-11-18-17-19(9-10-20(18)21(25)12-14-24(2)13-6-7-22(24)25)36-41(38,39)40-16-5-4-8-23(37)26(29,30)27(31,32)28(33,34)35/h3,9-10,17,21-23,36-37H,1,4-8,11-16H2,2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyZVOWKEMXONLSFH-UUFXTFJOSA-N
XLogP7.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?
The IUPAC name of [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate (CID 142774659) is [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate.
What is the SMILES notation for [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?
The canonical SMILES for [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate is C=C[C@@]12CCc3cc(NS(=O)(=O)OCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12.
What is the InChIKey of [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?
The InChIKey is ZVOWKEMXONLSFH-UUFXTFJOSA-N. The full InChI is InChI=1S/C28H36F7NO4S/c1-3-25-15-11-18-17-19(9-10-20(18)21(25)12-14-24(2)13-6-7-22(24)25)36-41(38,39)40-16-5-4-8-23(37)26(29,30)27(31,32)28(33,34)35/h3,9-10,17,21-23,36-37H,1,4-8,11-16H2,2H3/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?
[(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate has a molecular weight of 615.65 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate is sourced from PubChem (CID 142774659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).