2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

C69H107N5O18S2 — CID 91315413

About 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (PubChem CID 91315413) has the molecular formula C69H107N5O18S2 and a molecular weight of 1358.77 g/mol. Its IUPAC name is 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• PubChem CID: 91315413
• Molecular Formula: C69H107N5O18S2
• Molecular Weight: 1358.77 g/mol
• Exact Mass: 1357.71
• IUPAC Name: 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• SMILES: C/N=C1/C=C2[C@@H](C)C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]2(C)CC1.C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]2(C)Cc3cnn(C)c3C=C12
• InChI: InChI=1S/C35H53N3O9S.C34H54N2O9S/c1-22-16-24-25-12-13-35(43,29(40)21-47-31(42)11-9-7-6-8-10-30(41)37(4)14-15-48(44,45)46)34(25,3)19-28(39)32(24)33(2)18-23-20-36-38(5)27(23)17-26(22)33;1-22-18-24-25-13-15-34(41,33(25,3)20-27(37)31(24)32(2)14-12-23(35-4)19-26(22)32)28(38)21-45-30(40)11-9-7-6-8-10-29(39)36(5)16-17-46(42,43)44/h17,20,22,24-25,28,32,39,43H,6-16,18-19,21H2,1-5H3,(H,44,45,46);19,22,24-25,27,31,37,41H,6-18,20-21H2,1-5H3,(H,42,43,44)/b;35-23+/t22-,24-,25-,28-,32+,33-,34-,35-;22-,24-,25-,27-,31+,32-,33-,34-/m00/s1
• InChIKey: XPMIYSLKEAKHJF-DMJQCPQZSA-N
• XLogP: 7.12
• TPSA: 347.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (CID 91315413) is 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is C/N=C1/C=C2[C@@H](C)C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]2(C)CC1.C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]2(C)Cc3cnn(C)c3C=C12.

What is the InChIKey of 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The InChIKey is XPMIYSLKEAKHJF-DMJQCPQZSA-N. The full InChI is InChI=1S/C35H53N3O9S.C34H54N2O9S/c1-22-16-24-25-12-13-35(43,29(40)21-47-31(42)11-9-7-6-8-10-30(41)37(4)14-15-48(44,45)46)34(25,3)19-28(39)32(24)33(2)18-23-20-36-38(5)27(23)17-26(22)33;1-22-18-24-25-13-15-34(41,33(25,3)20-27(37)31(24)32(2)14-12-23(35-4)19-26(22)32)28(38)21-45-30(40)11-9-7-6-8-10-29(39)36(5)16-17-46(42,43)44/h17,20,22,24-25,28,32,39,43H,6-16,18-19,21H2,1-5H3,(H,44,45,46);19,22,24-25,27,31,37,41H,6-18,20-21H2,1-5H3,(H,42,43,44)/b;35-23+/t22-,24-,25-,28-,32+,33-,34-,35-;22-,24-,25-,27-,31+,32-,33-,34-/m00/s1.

What are the key properties of 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 1358.77 g/mol, XLogP of 7.12, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[2-[(1S,2R,11S,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,7,11,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;2-[[8-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 91315413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).