1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one

C25H40O4 — CID 10250668

IUPAC1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one
SMILESC[C@H]1CCC23C1=C[C@@]1(C)CC[C@](C)(CC(O)C(=O)C(C)(O)CO)[C@H]1[C@@H]2CC[C@@H]3C
InChIInChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19?,20-,22+,23+,24?,25?/m0/s1
InChIKeyWCMVXSJCZKPSHR-PASLWQKRSA-N
MW404.59 g/mol
LogP3.87
Rot. Bonds5

About 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one

1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one (PubChem CID 10250668) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one.

Molecular Properties

Compound Name1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one
PubChem CID10250668
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one
SMILESC[C@H]1CCC23C1=C[C@@]1(C)CC[C@](C)(CC(O)C(=O)C(C)(O)CO)[C@H]1[C@@H]2CC[C@@H]3C
InChIInChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19?,20-,22+,23+,24?,25?/m0/s1
InChIKeyWCMVXSJCZKPSHR-PASLWQKRSA-N
XLogP3.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one?
The IUPAC name of 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one (CID 10250668) is 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one.
What is the SMILES notation for 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one?
The canonical SMILES for 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one is C[C@H]1CCC23C1=C[C@@]1(C)CC[C@](C)(CC(O)C(=O)C(C)(O)CO)[C@H]1[C@@H]2CC[C@@H]3C.
What is the InChIKey of 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one?
The InChIKey is WCMVXSJCZKPSHR-PASLWQKRSA-N. The full InChI is InChI=1S/C25H40O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-20,26-27,29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19?,20-,22+,23+,24?,25?/m0/s1.
What are the key properties of 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one?
1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one has a molecular weight of 404.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one is sourced from PubChem (CID 10250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).