2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate

C36H58Cl3NO8S — CID 18606976

About 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate

2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate (PubChem CID 18606976) has the molecular formula C36H58Cl3NO8S and a molecular weight of 771.28 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate
• PubChem CID: 18606976
• Molecular Formula: C36H58Cl3NO8S
• Molecular Weight: 771.28 g/mol
• Exact Mass: 769.29
• IUPAC Name: 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate
• SMILES: C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H58Cl3NO8S/c1-21(40-33(45)47-20-36(37,38)39)25-10-11-26-24-9-8-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)46-16-6-4-5-7-17-49-32-31(44)30(43)29(42)28(19-41)48-32/h8,21,23-32,41-44H,4-7,9-20H2,1-3H3,(H,40,45)/t21-,23+,24?,25-,26?,27?,28-,29-,30+,31+,32+,34+,35-/m1/s1
• InChIKey: COMPJYVMMXMORN-XBUDSDPHSA-N
• XLogP: 6.53
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.28
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate (CID 18606976) is 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate is C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate?

The InChIKey is COMPJYVMMXMORN-XBUDSDPHSA-N. The full InChI is InChI=1S/C36H58Cl3NO8S/c1-21(40-33(45)47-20-36(37,38)39)25-10-11-26-24-9-8-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)46-16-6-4-5-7-17-49-32-31(44)30(43)29(42)28(19-41)48-32/h8,21,23-32,41-44H,4-7,9-20H2,1-3H3,(H,40,45)/t21-,23+,24?,25-,26?,27?,28-,29-,30+,31+,32+,34+,35-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate?

2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate has a molecular weight of 771.28 g/mol, XLogP of 6.53, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamate is sourced from PubChem (CID 18606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).