[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C39H55NO4 — CID 3944771

IUPAC[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43)
InChIKeyIFUYCTDUAFKKES-UHFFFAOYSA-N
MW601.87 g/mol
LogP8.85
Rot. Bonds3

About [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 3944771) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
PubChem CID3944771
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C
InChIInChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43)
InChIKeyIFUYCTDUAFKKES-UHFFFAOYSA-N
XLogP8.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 3944771) is [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C.
What is the InChIKey of [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The InChIKey is IFUYCTDUAFKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43).
What are the key properties of [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
[4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 601.87 g/mol, XLogP of 8.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 3944771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).