(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol

C28H39NO3 — CID 24806142

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.NC[C@@H](O)c1ccccc1
InChIInChI=1S/C20H28O2.C8H11NO/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;9-6-8(10)7-4-2-1-3-5-7/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);1-5,8,10H,6,9H2/t17-,19-,20-;8-/m11/s1
InChIKeyYPTYMBMGYZQLEE-IGOJDJTCSA-N
MW437.62 g/mol
LogP5.58
Rot. Bonds4

About (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol (PubChem CID 24806142) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
PubChem CID24806142
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.NC[C@@H](O)c1ccccc1
InChIInChI=1S/C20H28O2.C8H11NO/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;9-6-8(10)7-4-2-1-3-5-7/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);1-5,8,10H,6,9H2/t17-,19-,20-;8-/m11/s1
InChIKeyYPTYMBMGYZQLEE-IGOJDJTCSA-N
XLogP5.58
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol (CID 24806142) is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.NC[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol?
The InChIKey is YPTYMBMGYZQLEE-IGOJDJTCSA-N. The full InChI is InChI=1S/C20H28O2.C8H11NO/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;9-6-8(10)7-4-2-1-3-5-7/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);1-5,8,10H,6,9H2/t17-,19-,20-;8-/m11/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol?
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol has a molecular weight of 437.62 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol is sourced from PubChem (CID 24806142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).