tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate

C60H71F2NO7 — CID 166510734

About tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate

tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate (PubChem CID 166510734) has the molecular formula C60H71F2NO7 and a molecular weight of 956.22 g/mol. Its IUPAC name is tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate
• PubChem CID: 166510734
• Molecular Formula: C60H71F2NO7
• Molecular Weight: 956.22 g/mol
• Exact Mass: 955.52
• IUPAC Name: tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate
• SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(CC(=O)C(CCCCCCc5ccc(C(F)F)cc5)NC(=O)OC(C)(C)C)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C
• InChI: InChI=1S/C60H71F2NO7/c1-39-33-50-58(67,52(39)65)36-42(38-69-60(44-22-14-10-15-23-44,45-24-16-11-17-25-45)46-26-18-12-19-27-46)34-47-51-56(6,7)57(51,35-40(2)59(47,50)68)37-49(64)48(63-54(66)70-55(3,4)5)28-20-9-8-13-21-41-29-31-43(32-30-41)53(61)62/h10-12,14-19,22-27,29-34,40,47-48,50-51,53,67-68H,8-9,13,20-21,28,35-38H2,1-7H3,(H,63,66)/t40-,47+,48?,50-,51-,57+,58-,59-/m1/s1
• InChIKey: GUFAKXCZNKDVFY-PJULHITCSA-N
• XLogP: 12.21
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.22
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate (CID 166510734) is tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(CC(=O)C(CCCCCCc5ccc(C(F)F)cc5)NC(=O)OC(C)(C)C)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.

What is the InChIKey of tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate?

The InChIKey is GUFAKXCZNKDVFY-PJULHITCSA-N. The full InChI is InChI=1S/C60H71F2NO7/c1-39-33-50-58(67,52(39)65)36-42(38-69-60(44-22-14-10-15-23-44,45-24-16-11-17-25-45)46-26-18-12-19-27-46)34-47-51-56(6,7)57(51,35-40(2)59(47,50)68)37-49(64)48(63-54(66)70-55(3,4)5)28-20-9-8-13-21-41-29-31-43(32-30-41)53(61)62/h10-12,14-19,22-27,29-34,40,47-48,50-51,53,67-68H,8-9,13,20-21,28,35-38H2,1-7H3,(H,63,66)/t40-,47+,48?,50-,51-,57+,58-,59-/m1/s1.

What are the key properties of tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate?

tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate has a molecular weight of 956.22 g/mol, XLogP of 12.21, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[4-(difluoromethyl)phenyl]-1-[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]-2-oxononan-3-yl]carbamate is sourced from PubChem (CID 166510734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).