9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C66H81N7O22 — CID 122479815

About 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 122479815) has the molecular formula C66H81N7O22 and a molecular weight of 1324.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 122479815
• Molecular Formula: C66H81N7O22
• Molecular Weight: 1324.40 g/mol
• Exact Mass: 1323.54
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C66H81N7O22/c1-35(71-61(81)44(30-48(67)74)72-49(75)16-21-87-24-26-89-28-29-90-27-25-88-22-19-70-65(83)92-34-43-39-12-7-5-10-37(39)38-11-6-8-13-40(38)43)60(80)68-17-18-69-64(82)66(84)32-42-52(58(79)54-53(56(42)77)55(76)41-14-9-15-46(85-3)51(41)57(54)78)47(33-66)94-50-31-45-59(36(2)93-50)95-62-63(86-4)91-23-20-73(45)62/h5-15,35-36,43-45,47,50,59,62-63,77,79,84H,16-34H2,1-4H3,(H2,67,74)(H,68,80)(H,69,82)(H,70,83)(H,71,81)(H,72,75)/t35-,36-,44-,45-,47-,50-,59+,62+,63-,66-/m0/s1
• InChIKey: RPRRJVOBMQYWEN-ROWQOAKYSA-N
• XLogP: 1.24
• TPSA: 388.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.40
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 122479815) is 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is RPRRJVOBMQYWEN-ROWQOAKYSA-N. The full InChI is InChI=1S/C66H81N7O22/c1-35(71-61(81)44(30-48(67)74)72-49(75)16-21-87-24-26-89-28-29-90-27-25-88-22-19-70-65(83)92-34-43-39-12-7-5-10-37(39)38-11-6-8-13-40(38)43)60(80)68-17-18-69-64(82)66(84)32-42-52(58(79)54-53(56(42)77)55(76)41-14-9-15-46(85-3)51(41)57(54)78)47(33-66)94-50-31-45-59(36(2)93-50)95-62-63(86-4)91-23-20-73(45)62/h5-15,35-36,43-45,47,50,59,62-63,77,79,84H,16-34H2,1-4H3,(H2,67,74)(H,68,80)(H,69,82)(H,70,83)(H,71,81)(H,72,75)/t35-,36-,44-,45-,47-,50-,59+,62+,63-,66-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1324.40 g/mol, XLogP of 1.24, 31 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[3-[[(2S)-4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 122479815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).