2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C37H58N2O4 — CID 123366907

IUPAC2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(C(=O)NCCN6CCCC6)C(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C37H58N2O4/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)23-32)10-11-28-34(5)22-24(30(41)38-18-21-39-19-8-9-20-39)29(40)33(3,4)27(34)12-13-36(28,35)7/h10,24,26-28H,8-9,11-23H2,1-7H3,(H,38,41)(H,42,43)
InChIKeyFBDSLXNIKVMMDZ-UHFFFAOYSA-N
MW594.88 g/mol
LogP6.88
Rot. Bonds5

About 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 123366907) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID123366907
Molecular FormulaC37H58N2O4
Molecular Weight594.88 g/mol
Exact Mass594.44
IUPAC Name2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(C(=O)NCCN6CCCC6)C(=O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C37H58N2O4/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)23-32)10-11-28-34(5)22-24(30(41)38-18-21-39-19-8-9-20-39)29(40)33(3,4)27(34)12-13-36(28,35)7/h10,24,26-28H,8-9,11-23H2,1-7H3,(H,38,41)(H,42,43)
InChIKeyFBDSLXNIKVMMDZ-UHFFFAOYSA-N
XLogP6.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide
CID 163542202
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 78121080
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155446723
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 122195931
(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
CID 86267912
(4aS,6aR,6aS,6bR,8aR,9R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 162919038
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
CID 171346570
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664

Frequently Asked Questions

What is the IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 123366907) is 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(C(=O)NCCN6CCCC6)C(=O)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is FBDSLXNIKVMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O4/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)23-32)10-11-28-34(5)22-24(30(41)38-18-21-39-19-8-9-20-39)29(40)33(3,4)27(34)12-13-36(28,35)7/h10,24,26-28H,8-9,11-23H2,1-7H3,(H,38,41)(H,42,43).
What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 594.88 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 123366907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).