2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate

C42H64Cl3N3O9S — CID 165172082

About 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate

2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate (PubChem CID 165172082) has the molecular formula C42H64Cl3N3O9S and a molecular weight of 893.41 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate
• PubChem CID: 165172082
• Molecular Formula: C42H64Cl3N3O9S
• Molecular Weight: 893.41 g/mol
• Exact Mass: 891.34
• IUPAC Name: 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate
• SMILES: C[C@H](CCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCS(=O)(=O)OCC(Cl)(Cl)Cl)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C42H64Cl3N3O9S/c1-27(31-13-14-32-37-33(17-19-41(31,32)3)40(2)18-16-30(49)23-29(40)24-35(37)50)12-15-36(51)48-34(38(52)46-21-22-58(54,55)57-26-42(43,44)45)11-7-8-20-47-39(53)56-25-28-9-5-4-6-10-28/h4-6,9-10,27,29-35,37,49-50H,7-8,11-26H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)/t27-,29?,30-,31?,32?,33?,34+,35?,37?,40+,41-/m1/s1
• InChIKey: KBVBRKMNCIGYSM-NGWRFOITSA-N
• XLogP: 6.81
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.41
LogP ≤ 5	6.81
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate?

The IUPAC name of 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate (CID 165172082) is 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate is C[C@H](CCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCS(=O)(=O)OCC(Cl)(Cl)Cl)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate?

The InChIKey is KBVBRKMNCIGYSM-NGWRFOITSA-N. The full InChI is InChI=1S/C42H64Cl3N3O9S/c1-27(31-13-14-32-37-33(17-19-41(31,32)3)40(2)18-16-30(49)23-29(40)24-35(37)50)12-15-36(51)48-34(38(52)46-21-22-58(54,55)57-26-42(43,44)45)11-7-8-20-47-39(53)56-25-28-9-5-4-6-10-28/h4-6,9-10,27,29-35,37,49-50H,7-8,11-26H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)/t27-,29?,30-,31?,32?,33?,34+,35?,37?,40+,41-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate?

2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate has a molecular weight of 893.41 g/mol, XLogP of 6.81, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[[(2S)-2-[[(4R)-4-[(3R,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethanesulfonate is sourced from PubChem (CID 165172082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).