(1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate

C27H35F3NO8S- — CID 155621342

About (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate

(1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate (PubChem CID 155621342) has the molecular formula C27H35F3NO8S- and a molecular weight of 590.64 g/mol. Its IUPAC name is (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate.

Molecular Properties

• Compound Name: (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate
• PubChem CID: 155621342
• Molecular Formula: C27H35F3NO8S-
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.20
• IUPAC Name: (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate
• SMILES: C[C@H](CCC(=O)OC/C([O-])=N/S(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
• InChI: InChI=1S/C27H36F3NO8S/c1-14(4-7-23(36)39-13-22(35)31-40(37,38)27(28,29)30)17-5-6-18-24-19(12-21(34)26(17,18)3)25(2)9-8-16(32)10-15(25)11-20(24)33/h14-15,17-19,24H,4-13H2,1-3H3,(H,31,35)/p-1/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
• InChIKey: TXIDMBXICMPPQP-HHELISEZSA-M
• XLogP: 3.14
• TPSA: 147.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate?

The IUPAC name of (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate (CID 155621342) is (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate.

What is the SMILES notation for (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate?

The canonical SMILES for (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate is C[C@H](CCC(=O)OC/C([O-])=N/S(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.

What is the InChIKey of (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate?

The InChIKey is TXIDMBXICMPPQP-HHELISEZSA-M. The full InChI is InChI=1S/C27H36F3NO8S/c1-14(4-7-23(36)39-13-22(35)31-40(37,38)27(28,29)30)17-5-6-18-24-19(12-21(34)26(17,18)3)25(2)9-8-16(32)10-15(25)11-20(24)33/h14-15,17-19,24H,4-13H2,1-3H3,(H,31,35)/p-1/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1.

What are the key properties of (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate?

(1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate has a molecular weight of 590.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate is sourced from PubChem (CID 155621342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).