10-[(2-amino-2-oxoethyl)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

C29H44N2O4 — CID 170133531

IUPAC10-[(2-amino-2-oxoethyl)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(NCC(N)=O)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12
InChIInChI=1S/C29H44N2O4/c1-16-19-7-11-29(4)20-6-10-27(2)9-5-17(26(34)35)13-21(27)18(20)14-23(32)25(29)28(19,3)12-8-22(16)31-15-24(30)33/h14,16-17,19-22,25,31H,5-13,15H2,1-4H3,(H2,30,33)(H,34,35)
InChIKeyDHRMSFMKGAZCJF-UHFFFAOYSA-N
MW484.68 g/mol
LogP4.32
Rot. Bonds4

About 10-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 170133531) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 10-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 CID170133531
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name10-[(2-amino-2-oxoethyl)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(NCC(N)=O)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12
InChIInChI=1S/C29H44N2O4/c1-16-19-7-11-29(4)20-6-10-27(2)9-5-17(26(34)35)13-21(27)18(20)14-23(32)25(29)28(19,3)12-8-22(16)31-15-24(30)33/h14,16-17,19-22,25,31H,5-13,15H2,1-4H3,(H2,30,33)(H,34,35)
InChIKeyDHRMSFMKGAZCJF-UHFFFAOYSA-N
XLogP4.32
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 10-[(2-amino-2-oxoethyl)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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Related Compounds

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
10-(4-ethoxycarbonylpyrazol-1-yl)-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 154678076
(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 142321883
10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
CID 142548311
benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate
CID 175609803
benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane
CID 142548338
[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 143678885
10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 146182297
(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167110171
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 143311565
[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 138660443

Frequently Asked Questions

What is the IUPAC name of 10-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 170133531) is 10-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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(NCC(N)=O)CCC2(C)C1CCC1(C)C3CCC4(C)CCC(C(=O)O)CC4C3=CC(=O)C12.
What is the InChIKey of 10-[(2-amino-2-oxoethyl)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 DHRMSFMKGAZCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-16-19-7-11-29(4)20-6-10-27(2)9-5-17(26(34)35)13-21(27)18(20)14-23(32)25(29)28(19,3)12-8-22(16)31-15-24(30)33/h14,16-17,19-22,25,31H,5-13,15H2,1-4H3,(H2,30,33)(H,34,35).
What are the key properties of 10-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 484.68 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-amino-2-oxoethyl)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 170133531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).