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

C44H59NO5 — CID 131751984

IUPAC[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate
SMILESCC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)c2ccc(N)cc2)C(C)(C)C1CC4O
InChIInChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3
InChIKeyPRAFKBSUIBLSSV-UHFFFAOYSA-N
MW681.96 g/mol
LogP9.57
Rot. Bonds5

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

[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate (PubChem CID 131751984) has the molecular formula C44H59NO5 and a molecular weight of 681.96 g/mol. Its IUPAC name is [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate
PubChem CID131751984
Molecular FormulaC44H59NO5
Molecular Weight681.96 g/mol
Exact Mass681.44
IUPAC Name[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate
SMILESCC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)c2ccc(N)cc2)C(C)(C)C1CC4O
InChIInChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3
InChIKeyPRAFKBSUIBLSSV-UHFFFAOYSA-N
XLogP9.57
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate?
The IUPAC name of [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate (CID 131751984) is [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate.
What is the SMILES notation for [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate?
The canonical SMILES for [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate is CC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)c2ccc(N)cc2)C(C)(C)C1CC4O.
What is the InChIKey of [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate?
The InChIKey is PRAFKBSUIBLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3.
What are the key properties of [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate?
[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate has a molecular weight of 681.96 g/mol, XLogP of 9.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 4-aminobenzoate is sourced from PubChem (CID 131751984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).