N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide

C34H41NO — CID 42578422

IUPACN-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide
SMILESCC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2
InChIInChI=1S/C34H41NO/c1-24(2)28-17-16-25-18-19-30-33(3,20-11-21-34(30,4)29(25)22-28)23-35-32(36)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-17,22,24,30-31H,11,18-21,23H2,1-4H3,(H,35,36)/t30-,33-,34-/m0/s1
InChIKeyGKJUQYVEHIVDGA-SKTSAMEXSA-N
MW479.71 g/mol
LogP7.77
Rot. Bonds6

About N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide

N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide (PubChem CID 42578422) has the molecular formula C34H41NO and a molecular weight of 479.71 g/mol. Its IUPAC name is N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide
PubChem CID42578422
Molecular FormulaC34H41NO
Molecular Weight479.71 g/mol
Exact Mass479.32
IUPAC NameN-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide
SMILESCC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2
InChIInChI=1S/C34H41NO/c1-24(2)28-17-16-25-18-19-30-33(3,20-11-21-34(30,4)29(25)22-28)23-35-32(36)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-17,22,24,30-31H,11,18-21,23H2,1-4H3,(H,35,36)/t30-,33-,34-/m0/s1
InChIKeyGKJUQYVEHIVDGA-SKTSAMEXSA-N
XLogP7.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide (CID 42578422) is N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide is CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2.
What is the InChIKey of N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide?
The InChIKey is GKJUQYVEHIVDGA-SKTSAMEXSA-N. The full InChI is InChI=1S/C34H41NO/c1-24(2)28-17-16-25-18-19-30-33(3,20-11-21-34(30,4)29(25)22-28)23-35-32(36)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-17,22,24,30-31H,11,18-21,23H2,1-4H3,(H,35,36)/t30-,33-,34-/m0/s1.
What are the key properties of N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide?
N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide has a molecular weight of 479.71 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 42578422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).