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

C24H35NO3 — CID 44580654

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(27)28)18(16)13-19(17)25-21(26)15(3)4/h12-15,20H,7-11H2,1-6H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1
InChIKeyLLCQFSFZUVGOHN-AGILITTLSA-N
MW385.55 g/mol
LogP5.50
Rot. Bonds4

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

(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580654) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580654
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(27)28)18(16)13-19(17)25-21(26)15(3)4/h12-15,20H,7-11H2,1-6H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1
InChIKeyLLCQFSFZUVGOHN-AGILITTLSA-N
XLogP5.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580654) is (1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)C(=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-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is LLCQFSFZUVGOHN-AGILITTLSA-N. The full InChI is InChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(27)28)18(16)13-19(17)25-21(26)15(3)4/h12-15,20H,7-11H2,1-6H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 385.55 g/mol, XLogP of 5.50, 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-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).