[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C46H53NO9 — CID 11803285

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11803285) has the molecular formula C46H53NO9 and a molecular weight of 763.93 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 11803285
• Molecular Formula: C46H53NO9
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.37
• IUPAC Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CNC(=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/C46H53NO9/c1-28-23-35-43(52,38(28)49)25-30(27-54-45(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-21-15-10-16-22-33)24-34-37-42(6,7)46(37,39(50)29(2)44(34,35)53)55-36(48)26-47-40(51)56-41(3,4)5/h8-24,29,34-35,37,39,50,52-53H,25-27H2,1-7H3,(H,47,51)/t29-,34+,35-,37-,39-,43-,44-,46-/m1/s1
• InChIKey: VEJWRPGAHVLNOO-AJMDNEGLSA-N
• XLogP: 6.02
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11803285) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CNC(=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 [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is VEJWRPGAHVLNOO-AJMDNEGLSA-N. The full InChI is InChI=1S/C46H53NO9/c1-28-23-35-43(52,38(28)49)25-30(27-54-45(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-21-15-10-16-22-33)24-34-37-42(6,7)46(37,39(50)29(2)44(34,35)53)55-36(48)26-47-40(51)56-41(3,4)5/h8-24,29,34-35,37,39,50,52-53H,25-27H2,1-7H3,(H,47,51)/t29-,34+,35-,37-,39-,43-,44-,46-/m1/s1.

What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 763.93 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11803285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).