(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

C36H49NO4 — CID 139247991

IUPAC(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)COc1cccc2ccccc12.CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O2.C16H21NO2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);3-9,12,14,17-18H,10-11H2,1-2H3/t17?,19-,20-;14-/m11/s1
InChIKeyGAZSDSCADDXIPU-XFSSKFDDSA-N
MW559.79 g/mol
LogP7.48
Rot. Bonds8

About (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 139247991) has the molecular formula C36H49NO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID139247991
Molecular FormulaC36H49NO4
Molecular Weight559.79 g/mol
Exact Mass559.37
IUPAC Name(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)COc1cccc2ccccc12.CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O2.C16H21NO2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);3-9,12,14,17-18H,10-11H2,1-2H3/t17?,19-,20-;14-/m11/s1
InChIKeyGAZSDSCADDXIPU-XFSSKFDDSA-N
XLogP7.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (CID 139247991) is (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@@H](O)COc1cccc2ccccc12.CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is GAZSDSCADDXIPU-XFSSKFDDSA-N. The full InChI is InChI=1S/C20H28O2.C16H21NO2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);3-9,12,14,17-18H,10-11H2,1-2H3/t17?,19-,20-;14-/m11/s1.
What are the key properties of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 559.79 g/mol, XLogP of 7.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 139247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).