(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium

C28H39NO3 — CID 139190244

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C.[NH3+]C[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
LogP3.53
Rot. Bonds4

About (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium (PubChem CID 139190244) 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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
PubChem CID139190244
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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C.[NH3+]C[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
XLogP3.53
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium with MolForge

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Related Compounds

calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271
(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
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 54006345
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 70907661
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 18598684
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;hydrate
CID 88685927
4-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-N-hydroxybenzeneamine oxide
CID 163167971
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163167973

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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium (CID 139190244) is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C.[NH3+]C[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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium?
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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium?
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium has a molecular weight of 437.62 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 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-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium is sourced from PubChem (CID 139190244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).