methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C21H37NO2 — CID 171802583

IUPACmethyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@@]2(C)C1CCC1CC(C(C)C)CCC12N
InChIInChI=1S/C21H37NO2/c1-14(2)15-9-12-21(22)16(13-15)7-8-17-19(3,18(23)24-5)10-6-11-20(17,21)4/h14-17H,6-13,22H2,1-5H3/t15?,16?,17?,19?,20-,21?/m0/s1
InChIKeyXTEKYGUYGFVWHN-WUYDXNIYSA-N
MW335.53 g/mol
LogP4.54
Rot. Bonds2

About methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 171802583) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID171802583
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Namemethyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@@]2(C)C1CCC1CC(C(C)C)CCC12N
InChIInChI=1S/C21H37NO2/c1-14(2)15-9-12-21(22)16(13-15)7-8-17-19(3,18(23)24-5)10-6-11-20(17,21)4/h14-17H,6-13,22H2,1-5H3/t15?,16?,17?,19?,20-,21?/m0/s1
InChIKeyXTEKYGUYGFVWHN-WUYDXNIYSA-N
XLogP4.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 171802583) is methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is COC(=O)C1(C)CCC[C@@]2(C)C1CCC1CC(C(C)C)CCC12N.
What is the InChIKey of methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is XTEKYGUYGFVWHN-WUYDXNIYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-14(2)15-9-12-21(22)16(13-15)7-8-17-19(3,18(23)24-5)10-6-11-20(17,21)4/h14-17H,6-13,22H2,1-5H3/t15?,16?,17?,19?,20-,21?/m0/s1.
What are the key properties of methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 335.53 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 171802583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).