12-[[(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]oxy]-12-oxododecanoic acid

C51H62O8 — CID 171729986

About 12-[[(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]oxy]-12-oxododecanoic acid

12-[[(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]oxy]-12-oxododecanoic acid (PubChem CID 171729986) has the molecular formula C51H62O8 and a molecular weight of 803.05 g/mol. Its IUPAC name is 12-[[(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]oxy]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(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]oxy]-12-oxododecanoic acid
• PubChem CID: 171729986
• Molecular Formula: C51H62O8
• Molecular Weight: 803.05 g/mol
• Exact Mass: 802.44
• IUPAC Name: 12-[[(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]oxy]-12-oxododecanoic acid
• SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C
• InChI: InChI=1S/C51H62O8/c1-35-30-42-48(56,46(35)55)33-37(34-58-51(38-22-14-11-15-23-38,39-24-16-12-17-25-39)40-26-18-13-19-27-40)31-41-45-47(3,4)49(45,32-36(2)50(41,42)57)59-44(54)29-21-10-8-6-5-7-9-20-28-43(52)53/h11-19,22-27,30-31,36,41-42,45,56-57H,5-10,20-21,28-29,32-34H2,1-4H3,(H,52,53)/t36-,41+,42-,45-,48-,49+,50-/m1/s1
• InChIKey: UDVJZUGPHOKZIF-PKRWIPFJSA-N
• XLogP: 9.51
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.05
LogP ≤ 5	9.51
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 12-[[(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]oxy]-12-oxododecanoic acid?

The IUPAC name of 12-[[(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]oxy]-12-oxododecanoic acid (CID 171729986) is 12-[[(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]oxy]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(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]oxy]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(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]oxy]-12-oxododecanoic acid is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.

What is the InChIKey of 12-[[(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]oxy]-12-oxododecanoic acid?

The InChIKey is UDVJZUGPHOKZIF-PKRWIPFJSA-N. The full InChI is InChI=1S/C51H62O8/c1-35-30-42-48(56,46(35)55)33-37(34-58-51(38-22-14-11-15-23-38,39-24-16-12-17-25-39)40-26-18-13-19-27-40)31-41-45-47(3,4)49(45,32-36(2)50(41,42)57)59-44(54)29-21-10-8-6-5-7-9-20-28-43(52)53/h11-19,22-27,30-31,36,41-42,45,56-57H,5-10,20-21,28-29,32-34H2,1-4H3,(H,52,53)/t36-,41+,42-,45-,48-,49+,50-/m1/s1.

What are the key properties of 12-[[(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]oxy]-12-oxododecanoic acid?

12-[[(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]oxy]-12-oxododecanoic acid has a molecular weight of 803.05 g/mol, XLogP of 9.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(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]oxy]-12-oxododecanoic acid is sourced from PubChem (CID 171729986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).