(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C23H33NO3 — CID 44580652

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C23H33NO3/c1-6-20(25)24-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)21(26)27/h12-14,19H,6-11H2,1-5H3,(H,24,25)(H,26,27)/t19-,22-,23-/m1/s1
InChIKeyMUYKEJMEIIKNHZ-UEVCKROQSA-N
MW371.52 g/mol
LogP5.25
Rot. Bonds4

About (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580652) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580652
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C23H33NO3/c1-6-20(25)24-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)21(26)27/h12-14,19H,6-11H2,1-5H3,(H,24,25)(H,26,27)/t19-,22-,23-/m1/s1
InChIKeyMUYKEJMEIIKNHZ-UEVCKROQSA-N
XLogP5.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580652) is (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is MUYKEJMEIIKNHZ-UEVCKROQSA-N. The full InChI is InChI=1S/C23H33NO3/c1-6-20(25)24-18-13-17-15(12-16(18)14(2)3)8-9-19-22(17,4)10-7-11-23(19,5)21(26)27/h12-14,19H,6-11H2,1-5H3,(H,24,25)(H,26,27)/t19-,22-,23-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 371.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).