[(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate

C30H46F3N3O4 — CID 176601534

About [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate

[(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 176601534) has the molecular formula C30H46F3N3O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 176601534
• Molecular Formula: C30H46F3N3O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.34
• IUPAC Name: [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate
• SMILES: C/C(=N\OC(=O)N(C)C[C@@H]1CCCN1C(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H46F3N3O4/c1-18(34-40-27(39)35(4)17-20-6-5-15-36(20)26(38)30(31,32)33)23-9-10-24-22-8-7-19-16-21(37)11-13-28(19,2)25(22)12-14-29(23,24)3/h19-25,37H,5-17H2,1-4H3/b34-18+/t19?,20-,21?,22-,23+,24-,25-,28-,29+/m0/s1
• InChIKey: NKCBQRQOAPQZES-BMZUKUKJSA-N
• XLogP: 6.00
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate (CID 176601534) is [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate is C/C(=N\OC(=O)N(C)C[C@@H]1CCCN1C(=O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is NKCBQRQOAPQZES-BMZUKUKJSA-N. The full InChI is InChI=1S/C30H46F3N3O4/c1-18(34-40-27(39)35(4)17-20-6-5-15-36(20)26(38)30(31,32)33)23-9-10-24-22-8-7-19-16-21(37)11-13-28(19,2)25(22)12-14-29(23,24)3/h19-25,37H,5-17H2,1-4H3/b34-18+/t19?,20-,21?,22-,23+,24-,25-,28-,29+/m0/s1.

What are the key properties of [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate?

[(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 176601534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).