9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

C81H107N3O21 — CID 123237799

About 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (PubChem CID 123237799) has the molecular formula C81H107N3O21 and a molecular weight of 1458.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
• PubChem CID: 123237799
• Molecular Formula: C81H107N3O21
• Molecular Weight: 1458.75 g/mol
• Exact Mass: 1457.74
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
• SMILES: C=CC1=C(C=C)C(COC(=O)NCCOCCNC(=O)C2C(O)CC3(O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=CC(OC4OC(C)C(O)C(NC(=O)OCC5c6ccccc6-c6ccccc65)C4O)CC2O3)c2ccccc21
• InChI: InChI=1S/C81H107N3O21/c1-7-57-58(8-2)65(62-32-24-21-29-59(57)62)47-100-79(96)83-38-40-99-39-37-82-77(95)72-69(90)46-81(98)45-68(89)67(88)36-35-53(85)41-54(86)42-55(87)43-71(91)102-51(5)50(4)74(92)49(3)27-19-17-15-13-11-9-10-12-14-16-18-20-28-56(44-70(72)105-81)104-78-76(94)73(75(93)52(6)103-78)84-80(97)101-48-66-63-33-25-22-30-60(63)61-31-23-26-34-64(61)66/h7-10,12,14-34,49-56,65-70,72-76,78,85-90,92-94,98H,1-2,11,13,35-48H2,3-6H3,(H,82,95)(H,83,96)(H,84,97)
• InChIKey: RISIYWGZOZPPKZ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 371.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.75
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (CID 123237799) is 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is C=CC1=C(C=C)C(COC(=O)NCCOCCNC(=O)C2C(O)CC3(O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=CC(OC4OC(C)C(O)C(NC(=O)OCC5c6ccccc6-c6ccccc65)C4O)CC2O3)c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

The InChIKey is RISIYWGZOZPPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H107N3O21/c1-7-57-58(8-2)65(62-32-24-21-29-59(57)62)47-100-79(96)83-38-40-99-39-37-82-77(95)72-69(90)46-81(98)45-68(89)67(88)36-35-53(85)41-54(86)42-55(87)43-71(91)102-51(5)50(4)74(92)49(3)27-19-17-15-13-11-9-10-12-14-16-18-20-28-56(44-70(72)105-81)104-78-76(94)73(75(93)52(6)103-78)84-80(97)101-48-66-63-33-25-22-30-60(63)61-31-23-26-34-64(61)66/h7-10,12,14-34,49-56,65-70,72-76,78,85-90,92-94,98H,1-2,11,13,35-48H2,3-6H3,(H,82,95)(H,83,96)(H,84,97).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate has a molecular weight of 1458.75 g/mol, XLogP of 7.21, 16 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[36-[2-[2-[[2,3-bis(ethenyl)-1H-inden-1-yl]methoxycarbonylamino]ethoxy]ethylcarbamoyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is sourced from PubChem (CID 123237799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).