[(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C54H67NO8 — CID 166510794

About [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

[(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 166510794) has the molecular formula C54H67NO8 and a molecular weight of 858.13 g/mol. Its IUPAC name is [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 166510794
• Molecular Formula: C54H67NO8
• Molecular Weight: 858.13 g/mol
• Exact Mass: 857.49
• IUPAC Name: [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](CC5CCCCC5)N(C)C(=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/C54H67NO8/c1-35-29-44-51(59,46(35)56)33-38(34-61-54(39-23-15-10-16-24-39,40-25-17-11-18-26-40)41-27-19-12-20-28-41)30-42-45-50(6,7)52(45,32-36(2)53(42,44)60)62-47(57)43(31-37-21-13-9-14-22-37)55(8)48(58)63-49(3,4)5/h10-12,15-20,23-30,36-37,42-45,59-60H,9,13-14,21-22,31-34H2,1-8H3/t36-,42+,43+,44-,45-,51-,52+,53-/m1/s1
• InChIKey: KPBMTLTYGIYZQI-RLRIYITLSA-N
• XLogP: 9.73
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.13
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 166510794) is [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](CC5CCCCC5)N(C)C(=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 [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is KPBMTLTYGIYZQI-RLRIYITLSA-N. The full InChI is InChI=1S/C54H67NO8/c1-35-29-44-51(59,46(35)56)33-38(34-61-54(39-23-15-10-16-24-39,40-25-17-11-18-26-40)41-27-19-12-20-28-41)30-42-45-50(6,7)52(45,32-36(2)53(42,44)60)62-47(57)43(31-37-21-13-9-14-22-37)55(8)48(58)63-49(3,4)5/h10-12,15-20,23-30,36-37,42-45,59-60H,9,13-14,21-22,31-34H2,1-8H3/t36-,42+,43+,44-,45-,51-,52+,53-/m1/s1.

What are the key properties of [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

[(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 858.13 g/mol, XLogP of 9.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-3-cyclohexyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 166510794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).