2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate

C24H35NO4 — CID 85283633

IUPAC2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate
SMILESC=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCOC(C)=O)C5=O)C3C2)C1O
InChIInChI=1S/C24H35NO4/c1-15-17-5-9-23(20(15)27)10-6-18-22(3)7-4-8-24(18,19(23)13-17)14-25(21(22)28)11-12-29-16(2)26/h17-20,27H,1,4-14H2,2-3H3
InChIKeyYPTTWCHQIBJKEY-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.31
Rot. Bonds3

About 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate

2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate (PubChem CID 85283633) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate.

Molecular Properties

Compound Name2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate
PubChem CID85283633
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate
SMILESC=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCOC(C)=O)C5=O)C3C2)C1O
InChIInChI=1S/C24H35NO4/c1-15-17-5-9-23(20(15)27)10-6-18-22(3)7-4-8-24(18,19(23)13-17)14-25(21(22)28)11-12-29-16(2)26/h17-20,27H,1,4-14H2,2-3H3
InChIKeyYPTTWCHQIBJKEY-UHFFFAOYSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate?
The IUPAC name of 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate (CID 85283633) is 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate.
What is the SMILES notation for 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate?
The canonical SMILES for 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate is C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCOC(C)=O)C5=O)C3C2)C1O.
What is the InChIKey of 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate?
The InChIKey is YPTTWCHQIBJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-15-17-5-9-23(20(15)27)10-6-18-22(3)7-4-8-24(18,19(23)13-17)14-25(21(22)28)11-12-29-16(2)26/h17-20,27H,1,4-14H2,2-3H3.
What are the key properties of 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate?
2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate has a molecular weight of 401.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-11-methyl-5-methylidene-12-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl)ethyl acetate is sourced from PubChem (CID 85283633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).