9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate

C44H44N4O10Si — CID 178146099

About 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate (PubChem CID 178146099) has the molecular formula C44H44N4O10Si and a molecular weight of 816.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate
• PubChem CID: 178146099
• Molecular Formula: C44H44N4O10Si
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.28
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2[Si](C)(C)CCCOCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)OCO3
• InChI: InChI=1S/C44H44N4O10Si/c1-4-44(53)33-17-35-39-30(20-48(35)41(50)32(33)22-55-42(44)51)40(29-16-36-37(58-24-57-36)18-34(29)47-39)59(2,3)15-9-14-54-23-46-38(49)19-45-43(52)56-21-31-27-12-7-5-10-25(27)26-11-6-8-13-28(26)31/h5-8,10-13,16-18,31,53H,4,9,14-15,19-24H2,1-3H3,(H,45,52)(H,46,49)/t44-/m0/s1
• InChIKey: KDKZDESTKVIIGP-SJARJILFSA-N
• XLogP: 4.74
• TPSA: 176.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate (CID 178146099) is 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2[Si](C)(C)CCCOCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)OCO3.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate?

The InChIKey is KDKZDESTKVIIGP-SJARJILFSA-N. The full InChI is InChI=1S/C44H44N4O10Si/c1-4-44(53)33-17-35-39-30(20-48(35)41(50)32(33)22-55-42(44)51)40(29-16-36-37(58-24-57-36)18-34(29)47-39)59(2,3)15-9-14-54-23-46-38(49)19-45-43(52)56-21-31-27-12-7-5-10-25(27)26-11-6-8-13-28(26)31/h5-8,10-13,16-18,31,53H,4,9,14-15,19-24H2,1-3H3,(H,45,52)(H,46,49)/t44-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate has a molecular weight of 816.94 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]-dimethylsilyl]propoxymethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 178146099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).