methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate

C24H36O4 — CID 133269398

IUPACmethyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate
SMILESCOC(=O)CC(C)C1CCC2C3CCC4C[C@@H]5CC[C@@]4(C)[C@]3(O5)C(=O)C[C@@]12C
InChIInChI=1S/C24H36O4/c1-14(11-21(26)27-4)17-7-8-18-19-6-5-15-12-16-9-10-23(15,3)24(19,28-16)20(25)13-22(17,18)2/h14-19H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,22-,23+,24+/m0/s1
InChIKeyFMACOWSJEUFNHK-JOXMQXDQSA-N
MW388.55 g/mol
LogP4.54
Rot. Bonds3

About methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate

methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate (PubChem CID 133269398) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate
PubChem CID133269398
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namemethyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate
SMILESCOC(=O)CC(C)C1CCC2C3CCC4C[C@@H]5CC[C@@]4(C)[C@]3(O5)C(=O)C[C@@]12C
InChIInChI=1S/C24H36O4/c1-14(11-21(26)27-4)17-7-8-18-19-6-5-15-12-16-9-10-23(15,3)24(19,28-16)20(25)13-22(17,18)2/h14-19H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,22-,23+,24+/m0/s1
InChIKeyFMACOWSJEUFNHK-JOXMQXDQSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate?
The IUPAC name of methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate (CID 133269398) is methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate.
What is the SMILES notation for methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate?
The canonical SMILES for methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate is COC(=O)CC(C)C1CCC2C3CCC4C[C@@H]5CC[C@@]4(C)[C@]3(O5)C(=O)C[C@@]12C.
What is the InChIKey of methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate?
The InChIKey is FMACOWSJEUFNHK-JOXMQXDQSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(11-21(26)27-4)17-7-8-18-19-6-5-15-12-16-9-10-23(15,3)24(19,28-16)20(25)13-22(17,18)2/h14-19H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,22-,23+,24+/m0/s1.
What are the key properties of methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate?
methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate has a molecular weight of 388.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4S,14S,17R)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]butanoate is sourced from PubChem (CID 133269398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).