[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate

C26H29NO6 — CID 91748208

IUPAC[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(CCCN(C)C(C)=O)CCC2c2c(O)cc(OC(C)=O)cc21
InChIInChI=1S/C26H29NO6/c1-15(28)27(4)11-5-9-26-10-8-21(20-7-6-18(12-22(20)26)32-16(2)29)25-23(26)13-19(14-24(25)31)33-17(3)30/h6-7,12-14,21,31H,5,8-11H2,1-4H3
InChIKeyHLYOUXWTOSSKQS-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.03
Rot. Bonds6

About [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate

[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate (PubChem CID 91748208) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate.

Molecular Properties

Compound Name[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate
PubChem CID91748208
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(CCCN(C)C(C)=O)CCC2c2c(O)cc(OC(C)=O)cc21
InChIInChI=1S/C26H29NO6/c1-15(28)27(4)11-5-9-26-10-8-21(20-7-6-18(12-22(20)26)32-16(2)29)25-23(26)13-19(14-24(25)31)33-17(3)30/h6-7,12-14,21,31H,5,8-11H2,1-4H3
InChIKeyHLYOUXWTOSSKQS-UHFFFAOYSA-N
XLogP4.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate?
The IUPAC name of [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate (CID 91748208) is [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate.
What is the SMILES notation for [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate?
The canonical SMILES for [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate is CC(=O)Oc1ccc2c(c1)C1(CCCN(C)C(C)=O)CCC2c2c(O)cc(OC(C)=O)cc21.
What is the InChIKey of [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate?
The InChIKey is HLYOUXWTOSSKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-15(28)27(4)11-5-9-26-10-8-21(20-7-6-18(12-22(20)26)32-16(2)29)25-23(26)13-19(14-24(25)31)33-17(3)30/h6-7,12-14,21,31H,5,8-11H2,1-4H3.
What are the key properties of [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate?
[1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate has a molecular weight of 451.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[acetyl(methyl)amino]propyl]-12-acetyloxy-10-hydroxy-4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] acetate is sourced from PubChem (CID 91748208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).