[(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

C51H66O12 — CID 161399907

About [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

[(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate (PubChem CID 161399907) has the molecular formula C51H66O12 and a molecular weight of 871.08 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 161399907
• Molecular Formula: C51H66O12
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.46
• IUPAC Name: [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• SMILES: C#CC1C[C@@H]2[C@H]([C@H]3C=C(CO)[C@@H](OC(=O)/C(C)=C\C)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C.C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
• InChI: InChI=1S/C26H32O6.C25H34O6/c1-7-13(3)23(30)32-22-15(12-27)9-17-19-18(24(19,5)6)10-16(8-2)25(21(17)29)11-14(4)20(28)26(22,25)31;1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h2,7,9,11,16-20,22,27-28,31H,10,12H2,1,3-6H3;7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b13-7-;12-7+/t16?,17-,18-,19+,20+,22-,25+,26-;14-,16-,17-,18+,19-,21+,24+,25+/m11/s1
• InChIKey: VUCDOIBDRZKWLQ-IFXVJCQFSA-N
• XLogP: 4.28
• TPSA: 208.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate (CID 161399907) is [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate is C#CC1C[C@@H]2[C@H]([C@H]3C=C(CO)[C@@H](OC(=O)/C(C)=C\C)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C.C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.

What is the InChIKey of [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

The InChIKey is VUCDOIBDRZKWLQ-IFXVJCQFSA-N. The full InChI is InChI=1S/C26H32O6.C25H34O6/c1-7-13(3)23(30)32-22-15(12-27)9-17-19-18(24(19,5)6)10-16(8-2)25(21(17)29)11-14(4)20(28)26(22,25)31;1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h2,7,9,11,16-20,22,27-28,31H,10,12H2,1,3-6H3;7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b13-7-;12-7+/t16?,17-,18-,19+,20+,22-,25+,26-;14-,16-,17-,18+,19-,21+,24+,25+/m11/s1.

What are the key properties of [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate?

[(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate has a molecular weight of 871.08 g/mol, XLogP of 4.28, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-2-methylbut-2-enoate;[(1R,4S,5R,6R,9R,10R,12R)-14-ethynyl-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 161399907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).