10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid

C27H41NO3 — CID 154678096

IUPAC10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCC1C(N)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12
InChIInChI=1S/C27H41NO3/c1-15-18-7-11-27(4)19-6-10-25(2)9-5-16(24(30)31)13-20(25)17(19)14-22(29)23(27)26(18,3)12-8-21(15)28/h14-16,18-21,23H,5-13,28H2,1-4H3,(H,30,31)
InChIKeyPKUOEMCHLKRPGT-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.21
Rot. Bonds1

About 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid

10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (PubChem CID 154678096) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
PubChem CID154678096
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
SMILESCC1C(N)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12
InChIInChI=1S/C27H41NO3/c1-15-18-7-11-27(4)19-6-10-25(2)9-5-16(24(30)31)13-20(25)17(19)14-22(29)23(27)26(18,3)12-8-21(15)28/h14-16,18-21,23H,5-13,28H2,1-4H3,(H,30,31)
InChIKeyPKUOEMCHLKRPGT-UHFFFAOYSA-N
XLogP5.21
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The IUPAC name of 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid (CID 154678096) is 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid.
What is the SMILES notation for 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The canonical SMILES for 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is CC1C(N)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12.
What is the InChIKey of 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
The InChIKey is PKUOEMCHLKRPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-15-18-7-11-27(4)19-6-10-25(2)9-5-16(24(30)31)13-20(25)17(19)14-22(29)23(27)26(18,3)12-8-21(15)28/h14-16,18-21,23H,5-13,28H2,1-4H3,(H,30,31).
What are the key properties of 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid?
10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid has a molecular weight of 427.63 g/mol, XLogP of 5.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid is sourced from PubChem (CID 154678096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).