6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate

C27H37NO2S — CID 11453460

IUPAC6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate
SMILESC=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCCSC#N)C[C@]1(C)[C@@H](O)CC[C@@H]21
InChIInChI=1S/C27H37NO2S/c1-3-27-14-13-19-16-21(29)9-10-22(19)25(27)20(8-6-4-5-7-15-31-18-28)17-26(2)23(27)11-12-24(26)30/h3,9-10,16,20,23-25,29-30H,1,4-8,11-15,17H2,2H3/t20-,23+,24-,25+,26-,27?/m0/s1
InChIKeyJGOVCRIEUAAYAD-ZLLZZARCSA-N
MW439.67 g/mol
LogP6.56
Rot. Bonds8

About 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate

6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate (PubChem CID 11453460) has the molecular formula C27H37NO2S and a molecular weight of 439.67 g/mol. Its IUPAC name is 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate.

Molecular Properties

Compound Name6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate
PubChem CID11453460
Molecular FormulaC27H37NO2S
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Name6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate
SMILESC=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCCSC#N)C[C@]1(C)[C@@H](O)CC[C@@H]21
InChIInChI=1S/C27H37NO2S/c1-3-27-14-13-19-16-21(29)9-10-22(19)25(27)20(8-6-4-5-7-15-31-18-28)17-26(2)23(27)11-12-24(26)30/h3,9-10,16,20,23-25,29-30H,1,4-8,11-15,17H2,2H3/t20-,23+,24-,25+,26-,27?/m0/s1
InChIKeyJGOVCRIEUAAYAD-ZLLZZARCSA-N
XLogP6.56
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate?
The IUPAC name of 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate (CID 11453460) is 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate.
What is the SMILES notation for 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate?
The canonical SMILES for 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate is C=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCCSC#N)C[C@]1(C)[C@@H](O)CC[C@@H]21.
What is the InChIKey of 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate?
The InChIKey is JGOVCRIEUAAYAD-ZLLZZARCSA-N. The full InChI is InChI=1S/C27H37NO2S/c1-3-27-14-13-19-16-21(29)9-10-22(19)25(27)20(8-6-4-5-7-15-31-18-28)17-26(2)23(27)11-12-24(26)30/h3,9-10,16,20,23-25,29-30H,1,4-8,11-15,17H2,2H3/t20-,23+,24-,25+,26-,27?/m0/s1.
What are the key properties of 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate?
6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate has a molecular weight of 439.67 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9S,11S,13S,14S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexyl thiocyanate is sourced from PubChem (CID 11453460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).