N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine

C68H101N11O20S — CID 159433750

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 159433750) has the molecular formula C68H101N11O20S and a molecular weight of 1424.68 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine
• PubChem CID: 159433750
• Molecular Formula: C68H101N11O20S
• Molecular Weight: 1424.68 g/mol
• Exact Mass: 1423.69
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine
• SMILES: CCN(C(C)C)C(C)C.COCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)CC2)cc1
• InChI: InChI=1S/C60H82N10O20S.C8H19N/c1-34-32-70-52(53(34)77)58(82)62-31-40(72)29-43(63-54(78)37-10-12-38(13-11-37)67-21-23-68(24-22-67)39-14-16-42(17-15-39)87-26-8-6-4-5-7-25-86-3)55(79)64-49(35(2)71)59(83)69-33-41(73)30-44(69)56(80)65-50(57(81)66-51(60(70)84)46(75)19-20-61)47(76)27-36-9-18-45(74)48(28-36)88-91-90-89-85;1-6-9(7(2)3)8(4)5/h9-18,28,34-35,40-41,43-44,46-47,49-53,71-77,85H,4-8,19,21-27,29-33H2,1-3H3,(H,62,82)(H,63,78)(H,64,79)(H,65,80)(H,66,81);7-8H,6H2,1-5H3/t34-,35+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+;/m1./s1
• InChIKey: LRHRJDOPENJFOO-FHWZDGAHSA-N
• XLogP: 1.04
• TPSA: 427.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.68
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine (CID 159433750) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.COCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)CC2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine?

The InChIKey is LRHRJDOPENJFOO-FHWZDGAHSA-N. The full InChI is InChI=1S/C60H82N10O20S.C8H19N/c1-34-32-70-52(53(34)77)58(82)62-31-40(72)29-43(63-54(78)37-10-12-38(13-11-37)67-21-23-68(24-22-67)39-14-16-42(17-15-39)87-26-8-6-4-5-7-25-86-3)55(79)64-49(35(2)71)59(83)69-33-41(73)30-44(69)56(80)65-50(57(81)66-51(60(70)84)46(75)19-20-61)47(76)27-36-9-18-45(74)48(28-36)88-91-90-89-85;1-6-9(7(2)3)8(4)5/h9-18,28,34-35,40-41,43-44,46-47,49-53,71-77,85H,4-8,19,21-27,29-33H2,1-3H3,(H,62,82)(H,63,78)(H,64,79)(H,65,80)(H,66,81);7-8H,6H2,1-5H3/t34-,35+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+;/m1./s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 1424.68 g/mol, XLogP of 1.04, 26 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 159433750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).