4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate

C28H37NO2 — CID 7424897

IUPAC4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc(C(=O)[O-])cc3)CCC[C@]21C
InChIInChI=1S/C28H37NO2/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-29-17-20-6-8-21(9-7-20)26(30)31/h6-10,12,16,19,25,29H,5,11,13-15,17-18H2,1-4H3,(H,30,31)/t25-,27+,28-/m1/s1
InChIKeyCQAXFWGFFLQWMP-FPNNDXFKSA-N
MW419.61 g/mol
LogP3.95
Rot. Bonds6

About 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate

4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate (PubChem CID 7424897) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate
PubChem CID7424897
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc(C(=O)[O-])cc3)CCC[C@]21C
InChIInChI=1S/C28H37NO2/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-29-17-20-6-8-21(9-7-20)26(30)31/h6-10,12,16,19,25,29H,5,11,13-15,17-18H2,1-4H3,(H,30,31)/t25-,27+,28-/m1/s1
InChIKeyCQAXFWGFFLQWMP-FPNNDXFKSA-N
XLogP3.95
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate (CID 7424897) is 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate is CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc(C(=O)[O-])cc3)CCC[C@]21C.
What is the InChIKey of 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate?
The InChIKey is CQAXFWGFFLQWMP-FPNNDXFKSA-N. The full InChI is InChI=1S/C28H37NO2/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-29-17-20-6-8-21(9-7-20)26(30)31/h6-10,12,16,19,25,29H,5,11,13-15,17-18H2,1-4H3,(H,30,31)/t25-,27+,28-/m1/s1.
What are the key properties of 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate?
4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate has a molecular weight of 419.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 7424897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).