9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate

C55H73N7O21S — CID 59064878

About 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate (PubChem CID 59064878) has the molecular formula C55H73N7O21S and a molecular weight of 1200.28 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate
• PubChem CID: 59064878
• Molecular Formula: C55H73N7O21S
• Molecular Weight: 1200.28 g/mol
• Exact Mass: 1199.46
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate
• SMILES: CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN(CC(CO)CO)C(=O)OCC2c3ccccc3-c3ccccc32)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/C55H73N7O21S/c1-27-16-32(66)20-56-52(75)47-48(71)28(2)21-62(47)54(77)46(41(69)14-15-60(22-31(24-63)25-64)55(78)80-26-38-36-10-6-4-8-34(36)35-9-5-7-11-37(35)38)59-51(74)45(42(70)17-30-12-13-40(68)43(18-30)81-84-83-82-79)58-50(73)39-19-33(67)23-61(39)53(76)44(29(3)65)57-49(27)72/h4-13,18,27-29,31-33,38-39,41-42,44-48,63-71,79H,14-17,19-26H2,1-3H3,(H,56,75)(H,57,72)(H,58,73)(H,59,74)/t27?,28-,29+,32+,33+,39-,41+,42+,44-,45-,46-,47-,48-/m0/s1
• InChIKey: YRBCEIXGCRGYNW-VOICRNCQSA-N
• XLogP: -2.22
• TPSA: 416.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.28
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate (CID 59064878) is 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate is CC1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN(CC(CO)CO)C(=O)OCC2c3ccccc3-c3ccccc32)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 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

The InChIKey is YRBCEIXGCRGYNW-VOICRNCQSA-N. The full InChI is InChI=1S/C55H73N7O21S/c1-27-16-32(66)20-56-52(75)47-48(71)28(2)21-62(47)54(77)46(41(69)14-15-60(22-31(24-63)25-64)55(78)80-26-38-36-10-6-4-8-34(36)35-9-5-7-11-37(35)38)59-51(74)45(42(70)17-30-12-13-40(68)43(18-30)81-84-83-82-79)58-50(73)39-19-33(67)23-61(39)53(76)44(29(3)65)57-49(27)72/h4-13,18,27-29,31-33,38-39,41-42,44-48,63-71,79H,14-17,19-26H2,1-3H3,(H,56,75)(H,57,72)(H,58,73)(H,59,74)/t27?,28-,29+,32+,33+,39-,41+,42+,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate has a molecular weight of 1200.28 g/mol, XLogP of -2.22, 18 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-[(3R)-3-hydroxy-3-[(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]-18,26-dimethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamate is sourced from PubChem (CID 59064878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).