methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C28H38N2O3 — CID 10961368

IUPACmethyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(N)c3CC[C@@H]12
InChIInChI=1S/C28H38N2O3/c1-17(2)24-22(30-18-8-10-19(32-5)11-9-18)16-21-20(25(24)29)12-13-23-27(21,3)14-7-15-28(23,4)26(31)33-6/h8-11,16-17,23,30H,7,12-15,29H2,1-6H3/t23-,27-,28-/m1/s1
InChIKeyPAZHDTCIWVRWHZ-XTBZXYEFSA-N
MW450.62 g/mol
LogP6.33
Rot. Bonds5

About methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 10961368) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID10961368
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Namemethyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(N)c3CC[C@@H]12
InChIInChI=1S/C28H38N2O3/c1-17(2)24-22(30-18-8-10-19(32-5)11-9-18)16-21-20(25(24)29)12-13-23-27(21,3)14-7-15-28(23,4)26(31)33-6/h8-11,16-17,23,30H,7,12-15,29H2,1-6H3/t23-,27-,28-/m1/s1
InChIKeyPAZHDTCIWVRWHZ-XTBZXYEFSA-N
XLogP6.33
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 10961368) is methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(N)c3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is PAZHDTCIWVRWHZ-XTBZXYEFSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-17(2)24-22(30-18-8-10-19(32-5)11-9-18)16-21-20(25(24)29)12-13-23-27(21,3)14-7-15-28(23,4)26(31)33-6/h8-11,16-17,23,30H,7,12-15,29H2,1-6H3/t23-,27-,28-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10961368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).