[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate

C25H34O7 — CID 146514914

IUPAC[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@]1(O)[C@H]2C1(C)C
InChIInChI=1S/C25H34O7/c1-7-12(2)21(29)32-11-15-8-16-17-22(5,6)24(17,30)10-14(4)23(20(16)28)9-13(3)18(26)25(23,31)19(15)27/h7-9,14,16-19,26-27,30-31H,10-11H2,1-6H3/b12-7+/t14-,16+,17-,18+,19-,23+,24+,25-/m1/s1
InChIKeyCVVBFZPNEUHQEB-SFBXYDRSSA-N
MW446.54 g/mol
LogP1.45
Rot. Bonds3

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

[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate (PubChem CID 146514914) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate
PubChem CID146514914
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@]1(O)[C@H]2C1(C)C
InChIInChI=1S/C25H34O7/c1-7-12(2)21(29)32-11-15-8-16-17-22(5,6)24(17,30)10-14(4)23(20(16)28)9-13(3)18(26)25(23,31)19(15)27/h7-9,14,16-19,26-27,30-31H,10-11H2,1-6H3/b12-7+/t14-,16+,17-,18+,19-,23+,24+,25-/m1/s1
InChIKeyCVVBFZPNEUHQEB-SFBXYDRSSA-N
XLogP1.45
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate (CID 146514914) is [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@]1(O)[C@H]2C1(C)C.
What is the InChIKey of [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is CVVBFZPNEUHQEB-SFBXYDRSSA-N. The full InChI is InChI=1S/C25H34O7/c1-7-12(2)21(29)32-11-15-8-16-17-22(5,6)24(17,30)10-14(4)23(20(16)28)9-13(3)18(26)25(23,31)19(15)27/h7-9,14,16-19,26-27,30-31H,10-11H2,1-6H3/b12-7+/t14-,16+,17-,18+,19-,23+,24+,25-/m1/s1.
What are the key properties of [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate?
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 446.54 g/mol, XLogP of 1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 146514914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).