[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate

C36H54O13 — CID 20607153

About [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate (PubChem CID 20607153) has the molecular formula C36H54O13 and a molecular weight of 694.81 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate.

Molecular Properties

• Compound Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
• PubChem CID: 20607153
• Molecular Formula: C36H54O13
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.36
• IUPAC Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
• InChI: InChI=1S/C36H54O13/c1-7-8-9-10-11-12-25(39)49-36-29(33(36,5)6)22-14-21(17-46-32-28(42)27(41)26(40)23(16-37)48-32)15-34(44)24(13-18(2)30(34)43)35(22,45)19(3)31(36)47-20(4)38/h13-14,19,22-24,26-29,31-32,37,40-42,44-45H,7-12,15-17H2,1-6H3/t19-,22+,23-,24-,26+,27+,28-,29-,31-,32?,34-,35-,36-/m1/s1
• InChIKey: GBEGFOZCJDJRFK-ODJXJTAJSA-N
• XLogP: 1.24
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate?

The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate (CID 20607153) is [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate.

What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate?

The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate is CCCCCCCC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.

What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate?

The InChIKey is GBEGFOZCJDJRFK-ODJXJTAJSA-N. The full InChI is InChI=1S/C36H54O13/c1-7-8-9-10-11-12-25(39)49-36-29(33(36,5)6)22-14-21(17-46-32-28(42)27(41)26(40)23(16-37)48-32)15-34(44)24(13-18(2)30(34)43)35(22,45)19(3)31(36)47-20(4)38/h13-14,19,22-24,26-29,31-32,37,40-42,44-45H,7-12,15-17H2,1-6H3/t19-,22+,23-,24-,26+,27+,28-,29-,31-,32?,34-,35-,36-/m1/s1.

What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate?

[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate has a molecular weight of 694.81 g/mol, XLogP of 1.24, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate is sourced from PubChem (CID 20607153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).