7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione

C23H32O5 — CID 91464897

IUPAC7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione
SMILESCC(=O)C(C)C12CCC(C)C3C(=O)C(=O)C4(C)C(O)CC5OCC5C4(C1)C32C
InChIInChI=1S/C23H32O5/c1-11-6-7-22(12(2)13(3)24)10-23-14-9-28-15(14)8-16(25)20(23,4)19(27)18(26)17(11)21(22,23)5/h11-12,14-17,25H,6-10H2,1-5H3
InChIKeyVCNADJAKLZPZDW-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.58
Rot. Bonds2

About 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione

7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione (PubChem CID 91464897) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione.

Molecular Properties

Compound Name7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione
PubChem CID91464897
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione
SMILESCC(=O)C(C)C12CCC(C)C3C(=O)C(=O)C4(C)C(O)CC5OCC5C4(C1)C32C
InChIInChI=1S/C23H32O5/c1-11-6-7-22(12(2)13(3)24)10-23-14-9-28-15(14)8-16(25)20(23,4)19(27)18(26)17(11)21(22,23)5/h11-12,14-17,25H,6-10H2,1-5H3
InChIKeyVCNADJAKLZPZDW-UHFFFAOYSA-N
XLogP2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione?
The IUPAC name of 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione (CID 91464897) is 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione.
What is the SMILES notation for 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione?
The canonical SMILES for 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione is CC(=O)C(C)C12CCC(C)C3C(=O)C(=O)C4(C)C(O)CC5OCC5C4(C1)C32C.
What is the InChIKey of 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione?
The InChIKey is VCNADJAKLZPZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-11-6-7-22(12(2)13(3)24)10-23-14-9-28-15(14)8-16(25)20(23,4)19(27)18(26)17(11)21(22,23)5/h11-12,14-17,25H,6-10H2,1-5H3.
What are the key properties of 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione?
7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione has a molecular weight of 388.50 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione is sourced from PubChem (CID 91464897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).