[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate

C44H57NO4 — CID 131751591

IUPAC[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate
SMILESCC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)c6ccc(N)cc6)C5(C)C)C4=CCC3(C)C2C1
InChIInChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3
InChIKeyVKNUHXUEPNYSDN-UHFFFAOYSA-N
MW663.94 g/mol
LogP10.37
Rot. Bonds5

About [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate

[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate (PubChem CID 131751591) has the molecular formula C44H57NO4 and a molecular weight of 663.94 g/mol. Its IUPAC name is [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate
PubChem CID131751591
Molecular FormulaC44H57NO4
Molecular Weight663.94 g/mol
Exact Mass663.43
IUPAC Name[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate
SMILESCC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)c6ccc(N)cc6)C5(C)C)C4=CCC3(C)C2C1
InChIInChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3
InChIKeyVKNUHXUEPNYSDN-UHFFFAOYSA-N
XLogP10.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate?
The IUPAC name of [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate (CID 131751591) is [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate.
What is the SMILES notation for [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate?
The canonical SMILES for [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate is CC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=CCC5C(C)(CCC(OC(=O)c6ccc(N)cc6)C5(C)C)C4=CCC3(C)C2C1.
What is the InChIKey of [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate?
The InChIKey is VKNUHXUEPNYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3.
What are the key properties of [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate?
[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate has a molecular weight of 663.94 g/mol, XLogP of 10.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate is sourced from PubChem (CID 131751591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).