9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide

C32H48F5NO4S — CID 87850956

IUPAC9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)NCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H48F5NO4S/c1-30-17-15-26-25-12-11-24(39)21-23(25)20-22(29(26)27(30)13-14-28(30)40)10-7-5-3-2-4-6-8-19-43(41,42)38-18-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-40H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1
InChIKeyBFQGTMMVCUSLQO-LSVBPWPTSA-N
MW637.80 g/mol
LogP7.85
Rot. Bonds15

About 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide

9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide (PubChem CID 87850956) has the molecular formula C32H48F5NO4S and a molecular weight of 637.80 g/mol. Its IUPAC name is 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide.

Molecular Properties

Compound Name9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide
PubChem CID87850956
Molecular FormulaC32H48F5NO4S
Molecular Weight637.80 g/mol
Exact Mass637.32
IUPAC Name9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)NCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C32H48F5NO4S/c1-30-17-15-26-25-12-11-24(39)21-23(25)20-22(29(26)27(30)13-14-28(30)40)10-7-5-3-2-4-6-8-19-43(41,42)38-18-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-40H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1
InChIKeyBFQGTMMVCUSLQO-LSVBPWPTSA-N
XLogP7.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide with MolForge

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Related Compounds

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonimidoyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 176964388
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
10-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 22718013
CID 131878993
CID 131878993
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542229
(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22941770
11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 53323831
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045

Frequently Asked Questions

What is the IUPAC name of 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide?
The IUPAC name of 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide (CID 87850956) is 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide.
What is the SMILES notation for 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide?
The canonical SMILES for 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)NCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide?
The InChIKey is BFQGTMMVCUSLQO-LSVBPWPTSA-N. The full InChI is InChI=1S/C32H48F5NO4S/c1-30-17-15-26-25-12-11-24(39)21-23(25)20-22(29(26)27(30)13-14-28(30)40)10-7-5-3-2-4-6-8-19-43(41,42)38-18-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-40H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide?
9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide has a molecular weight of 637.80 g/mol, XLogP of 7.85, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide is sourced from PubChem (CID 87850956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).