13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C131H169F3O23 — CID 167664255

About 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 167664255) has the molecular formula C131H169F3O23 and a molecular weight of 2168.76 g/mol. Its IUPAC name is 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

• Compound Name: 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
• PubChem CID: 167664255
• Molecular Formula: C131H169F3O23
• Molecular Weight: 2168.76 g/mol
• Exact Mass: 2167.20
• IUPAC Name: 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
• SMILES: C.C1CCOC1.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C52H64O8.C39H42O5.C33H50O8.C4H8O.C2HF3O.CH4/c1-36-31-43-49(57,47(36)56)34-38(35-59-52(39-23-15-12-16-24-39,40-25-17-13-18-26-40)41-27-19-14-20-28-41)32-42-46-48(3,4)50(46,33-37(2)51(42,43)58)60-45(55)30-22-11-9-7-5-6-8-10-21-29-44(53)54;1-25-20-32-36(41,34(25)40)23-27(21-31-33-35(3,4)37(33,42)22-26(2)38(31,32)43)24-44-39(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;1-21-16-25-31(39,29(21)38)19-23(20-34)17-24-28-30(3,4)32(28,18-22(2)33(24,25)40)41-27(37)15-13-11-9-7-5-6-8-10-12-14-26(35)36;1-2-4-5-3-1;3-2(4,5)1-6;/h12-20,23-28,31-32,37,42-43,46,57-58H,5-11,21-22,29-30,33-35H2,1-4H3,(H,53,54);5-21,26,31-33,41-43H,22-24H2,1-4H3;16-17,22,24-25,28,34,39-40H,5-15,18-20H2,1-4H3,(H,35,36);1-4H2;1H;1H4/t37-,42+,43-,46-,49-,50+,51-;26-,31+,32-,33-,36-,37+,38-;22-,24+,25-,28-,31-,32+,33-;;;/m111.../s1
• InChIKey: SKAKPRJZIWUQTN-MJNFQFHISA-N
• XLogP: 22.94
• TPSA: 385.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.76
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?

The IUPAC name of 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 167664255) is 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

What is the SMILES notation for 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?

The canonical SMILES for 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is C.C1CCOC1.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)CCCCCCCCCCCC(=O)O)[C@H]([C@@H]3C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@]2(O)C1=O)C4(C)C.O=CC(F)(F)F.

What is the InChIKey of 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?

The InChIKey is SKAKPRJZIWUQTN-MJNFQFHISA-N. The full InChI is InChI=1S/C52H64O8.C39H42O5.C33H50O8.C4H8O.C2HF3O.CH4/c1-36-31-43-49(57,47(36)56)34-38(35-59-52(39-23-15-12-16-24-39,40-25-17-13-18-26-40)41-27-19-14-20-28-41)32-42-46-48(3,4)50(46,33-37(2)51(42,43)58)60-45(55)30-22-11-9-7-5-6-8-10-21-29-44(53)54;1-25-20-32-36(41,34(25)40)23-27(21-31-33-35(3,4)37(33,42)22-26(2)38(31,32)43)24-44-39(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;1-21-16-25-31(39,29(21)38)19-23(20-34)17-24-28-30(3,4)32(28,18-22(2)33(24,25)40)41-27(37)15-13-11-9-7-5-6-8-10-12-14-26(35)36;1-2-4-5-3-1;3-2(4,5)1-6;/h12-20,23-28,31-32,37,42-43,46,57-58H,5-11,21-22,29-30,33-35H2,1-4H3,(H,53,54);5-21,26,31-33,41-43H,22-24H2,1-4H3;16-17,22,24-25,28,34,39-40H,5-15,18-20H2,1-4H3,(H,35,36);1-4H2;1H;1H4/t37-,42+,43-,46-,49-,50+,51-;26-,31+,32-,33-,36-,37+,38-;22-,24+,25-,28-,31-,32+,33-;;;/m111.../s1.

What are the key properties of 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?

13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 2168.76 g/mol, XLogP of 22.94, 39 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-13-oxotridecanoic acid;13-[[(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]-13-oxotridecanoic acid;methane;oxolane;2,2,2-trifluoroacetaldehyde;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 167664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).