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

C28H35NO3 — CID 44580732

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)Cc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C28H35NO3/c1-18(2)21-16-20-11-12-24-27(3,13-8-14-28(24,4)26(31)32)22(20)17-23(21)29-25(30)15-19-9-6-5-7-10-19/h5-7,9-10,16-18,24H,8,11-15H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28-/m1/s1
InChIKeyZDQRRLJFCXJSOY-RYRVMRHHSA-N
MW433.59 g/mol
LogP6.09
Rot. Bonds5

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

(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580732) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-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-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580732
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)Cc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C28H35NO3/c1-18(2)21-16-20-11-12-24-27(3,13-8-14-28(24,4)26(31)32)22(20)17-23(21)29-25(30)15-19-9-6-5-7-10-19/h5-7,9-10,16-18,24H,8,11-15H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28-/m1/s1
InChIKeyZDQRRLJFCXJSOY-RYRVMRHHSA-N
XLogP6.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-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-phenylacetyl)amino]-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-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580732) is (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-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-phenylacetyl)amino]-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-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)Cc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is ZDQRRLJFCXJSOY-RYRVMRHHSA-N. The full InChI is InChI=1S/C28H35NO3/c1-18(2)21-16-20-11-12-24-27(3,13-8-14-28(24,4)26(31)32)22(20)17-23(21)29-25(30)15-19-9-6-5-7-10-19/h5-7,9-10,16-18,24H,8,11-15H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 433.59 g/mol, XLogP of 6.09, 5 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-phenylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).