9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C65H74N2O12 — CID 158324246

About 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 158324246) has the molecular formula C65H74N2O12 and a molecular weight of 1075.31 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• PubChem CID: 158324246
• Molecular Formula: C65H74N2O12
• Molecular Weight: 1075.31 g/mol
• Exact Mass: 1074.52
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• SMILES: C[C@H](CC(=O)[C@H](C)N(CCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C65H74N2O12/c1-38(30-53(70)39(2)67(61(75)79-62(3,4)5)29-13-20-57(73)76-37-51-48-18-10-8-16-46(48)47-17-9-11-19-49(47)51)59(74)66-44-15-12-14-41(32-44)31-40-21-23-42(24-22-40)60-77-56-34-52-50-26-25-43-33-45(69)27-28-63(43,6)58(50)54(71)35-64(52,7)65(56,78-60)55(72)36-68/h8-12,14-19,21-24,27-28,32-33,38-39,50-52,54,56,58,60,68,71H,13,20,25-26,29-31,34-37H2,1-7H3,(H,66,74)/t38-,39+,50+,52+,54+,56-,58-,60-,63+,64+,65-/m1/s1
• InChIKey: QLHKWBRVZBXPER-GIZUSKJOSA-N
• XLogP: 10.18
• TPSA: 195.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.31
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 158324246) is 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is C[C@H](CC(=O)[C@H](C)N(CCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The InChIKey is QLHKWBRVZBXPER-GIZUSKJOSA-N. The full InChI is InChI=1S/C65H74N2O12/c1-38(30-53(70)39(2)67(61(75)79-62(3,4)5)29-13-20-57(73)76-37-51-48-18-10-8-16-46(48)47-17-9-11-19-49(47)51)59(74)66-44-15-12-14-41(32-44)31-40-21-23-42(24-22-40)60-77-56-34-52-50-26-25-43-33-45(69)27-28-63(43,6)58(50)54(71)35-64(52,7)65(56,78-60)55(72)36-68/h8-12,14-19,21-24,27-28,32-33,38-39,50-52,54,56,58,60,68,71H,13,20,25-26,29-31,34-37H2,1-7H3,(H,66,74)/t38-,39+,50+,52+,54+,56-,58-,60-,63+,64+,65-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 1075.31 g/mol, XLogP of 10.18, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[(2S,5R)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 158324246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).