9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate

C29H45NO2S — CID 89029768

About 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate

9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate (PubChem CID 89029768) has the molecular formula C29H45NO2S and a molecular weight of 471.75 g/mol. Its IUPAC name is 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate.

Molecular Properties

• Compound Name: 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate
• PubChem CID: 89029768
• Molecular Formula: C29H45NO2S
• Molecular Weight: 471.75 g/mol
• Exact Mass: 471.32
• IUPAC Name: 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate
• SMILES: [H]/N=C(\C)SCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
• InChI: InChI=1S/C29H45NO2S/c1-20(30)33-17-9-7-5-3-4-6-8-10-21-18-22-19-23(31)11-12-24(22)25-15-16-29(2)26(28(21)25)13-14-27(29)32/h11-12,19,21,25-28,30-32H,3-10,13-18H2,1-2H3/b30-20+/t21?,25?,26?,27-,28?,29-/m0/s1
• InChIKey: FLWCWOQJEYTMJQ-WYWCIOEQSA-N
• XLogP: 7.69
• TPSA: 64.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.75
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate?

The IUPAC name of 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate (CID 89029768) is 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate.

What is the SMILES notation for 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate?

The canonical SMILES for 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate is [H]/N=C(\C)SCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.

What is the InChIKey of 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate?

The InChIKey is FLWCWOQJEYTMJQ-WYWCIOEQSA-N. The full InChI is InChI=1S/C29H45NO2S/c1-20(30)33-17-9-7-5-3-4-6-8-10-21-18-22-19-23(31)11-12-24(22)25-15-16-29(2)26(28(21)25)13-14-27(29)32/h11-12,19,21,25-28,30-32H,3-10,13-18H2,1-2H3/b30-20+/t21?,25?,26?,27-,28?,29-/m0/s1.

What are the key properties of 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate?

9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate has a molecular weight of 471.75 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate is sourced from PubChem (CID 89029768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).