(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C46H65N7O19S — CID 59064929

About (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 59064929) has the molecular formula C46H65N7O19S and a molecular weight of 1052.12 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

• Compound Name: (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• PubChem CID: 59064929
• Molecular Formula: C46H65N7O19S
• Molecular Weight: 1052.12 g/mol
• Exact Mass: 1051.41
• IUPAC Name: (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• SMILES: CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC2COC(c3ccccc3)OC2)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C46H65N7O19S/c1-22-13-28(55)17-48-43(64)38-39(60)23(2)18-53(38)45(66)37(32(58)11-12-47-27-20-68-46(69-21-27)26-7-5-4-6-8-26)51-42(63)36(33(59)14-25-9-10-31(57)34(15-25)70-73-72-71-67)50-41(62)30-16-29(56)19-52(30)44(65)35(24(3)54)49-40(22)61/h4-10,15,22-24,27-30,32-33,35-39,46-47,54-60,67H,11-14,16-21H2,1-3H3,(H,48,64)(H,49,61)(H,50,62)(H,51,63)/t22?,23-,24+,27?,28+,29+,30-,32+,33+,35-,36-,37-,38-,39-,46?/m0/s1
• InChIKey: CUORWOLZSJLLMM-VPDYIREQSA-N
• XLogP: -3.36
• TPSA: 377.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.12
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The IUPAC name of (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 59064929) is (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

What is the SMILES notation for (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The canonical SMILES for (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNC2COC(c3ccccc3)OC2)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

The InChIKey is CUORWOLZSJLLMM-VPDYIREQSA-N. The full InChI is InChI=1S/C46H65N7O19S/c1-22-13-28(55)17-48-43(64)38-39(60)23(2)18-53(38)45(66)37(32(58)11-12-47-27-20-68-46(69-21-27)26-7-5-4-6-8-26)51-42(63)36(33(59)14-25-9-10-31(57)34(15-25)70-73-72-71-67)50-41(62)30-16-29(56)19-52(30)44(65)35(24(3)54)49-40(22)61/h4-10,15,22-24,27-30,32-33,35-39,46-47,54-60,67H,11-14,16-21H2,1-3H3,(H,48,64)(H,49,61)(H,50,62)(H,51,63)/t22?,23-,24+,27?,28+,29+,30-,32+,33+,35-,36-,37-,38-,39-,46?/m0/s1.

What are the key properties of (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?

(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 1052.12 g/mol, XLogP of -3.36, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 59064929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).