9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate

C70H78FN9O18 — CID 177278541

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate (PubChem CID 177278541) has the molecular formula C70H78FN9O18 and a molecular weight of 1352.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate
• PubChem CID: 177278541
• Molecular Formula: C70H78FN9O18
• Molecular Weight: 1352.44 g/mol
• Exact Mass: 1351.54
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C70H78FN9O18/c1-3-70(94)47-25-52-61-44(31-80(52)67(91)46(47)34-96-68(70)92)59-38(19-20-39-36(2)48(71)26-50(78-61)60(39)59)14-11-23-95-35-76-57(84)29-75-66(90)51(24-37-12-5-4-6-13-37)77-58(85)30-73-56(83)28-74-65(89)49(21-22-55(82)72-27-53-62(86)64(88)63(87)54(32-81)98-53)79-69(93)97-33-45-42-17-9-7-15-40(42)41-16-8-10-18-43(41)45/h4-10,12-13,15-18,25-26,38,45,49,51,53-54,62-64,81,86-88,94H,3,11,14,19-24,27-35H2,1-2H3,(H,72,82)(H,73,83)(H,74,89)(H,75,90)(H,76,84)(H,77,85)(H,79,93)/t38?,49-,51-,53-,54+,62-,63+,64+,70-/m0/s1
• InChIKey: HMSSKCKOFLVJOW-NNXNMGIRSA-N
• XLogP: 1.15
• TPSA: 393.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.44
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate (CID 177278541) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The InChIKey is HMSSKCKOFLVJOW-NNXNMGIRSA-N. The full InChI is InChI=1S/C70H78FN9O18/c1-3-70(94)47-25-52-61-44(31-80(52)67(91)46(47)34-96-68(70)92)59-38(19-20-39-36(2)48(71)26-50(78-61)60(39)59)14-11-23-95-35-76-57(84)29-75-66(90)51(24-37-12-5-4-6-13-37)77-58(85)30-73-56(83)28-74-65(89)49(21-22-55(82)72-27-53-62(86)64(88)63(87)54(32-81)98-53)79-69(93)97-33-45-42-17-9-7-15-40(42)41-16-8-10-18-43(41)45/h4-10,12-13,15-18,25-26,38,45,49,51,53-54,62-64,81,86-88,94H,3,11,14,19-24,27-35H2,1-2H3,(H,72,82)(H,73,83)(H,74,89)(H,75,90)(H,76,84)(H,77,85)(H,79,93)/t38?,49-,51-,53-,54+,62-,63+,64+,70-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate has a molecular weight of 1352.44 g/mol, XLogP of 1.15, 27 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[3-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 177278541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).