9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate

C46H42FN5O9 — CID 162477761

About 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate (PubChem CID 162477761) has the molecular formula C46H42FN5O9 and a molecular weight of 827.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate
• PubChem CID: 162477761
• Molecular Formula: C46H42FN5O9
• Molecular Weight: 827.87 g/mol
• Exact Mass: 827.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C1(OCNC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)CC1)CC3
• InChI: InChI=1S/C46H42FN5O9/c1-3-46(58)32-16-36-40-29(19-52(36)41(54)31(32)21-59-43(46)56)39-34(13-12-24-23(2)33(47)17-35(50-40)38(24)39)51-42(55)45(14-15-45)61-22-49-37(53)18-48-44(57)60-20-30-27-10-6-4-8-25(27)26-9-5-7-11-28(26)30/h4-11,16-17,30,34,58H,3,12-15,18-22H2,1-2H3,(H,48,57)(H,49,53)(H,51,55)/t34-,46-/m0/s1
• InChIKey: MDYGFXRURXRLCN-XFTGMPDSSA-N
• XLogP: 4.79
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.87
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate (CID 162477761) is 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C1(OCNC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)CC1)CC3.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate?

The InChIKey is MDYGFXRURXRLCN-XFTGMPDSSA-N. The full InChI is InChI=1S/C46H42FN5O9/c1-3-46(58)32-16-36-40-29(19-52(36)41(54)31(32)21-59-43(46)56)39-34(13-12-24-23(2)33(47)17-35(50-40)38(24)39)51-42(55)45(14-15-45)61-22-49-37(53)18-48-44(57)60-20-30-27-10-6-4-8-25(27)26-9-5-7-11-28(26)30/h4-11,16-17,30,34,58H,3,12-15,18-22H2,1-2H3,(H,48,57)(H,49,53)(H,51,55)/t34-,46-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate has a molecular weight of 827.87 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[1-[[(10S,23S)-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]carbamoyl]cyclopropyl]oxymethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162477761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).