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

C33H39NO — CID 122190112

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(-c4ccccc4)cc3)CCC[C@]21C
InChIInChI=1S/C33H39NO/c1-23(2)27-15-17-29-28(21-27)16-18-30-32(3,19-8-20-33(29,30)4)22-34-31(35)26-13-11-25(12-14-26)24-9-6-5-7-10-24/h5-7,9-15,17,21,23,30H,8,16,18-20,22H2,1-4H3,(H,34,35)/t30-,32-,33+/m0/s1
InChIKeyAYHGBSJOWQJMPY-FLPLPDKSSA-N
MW465.68 g/mol
LogP7.92
Rot. Bonds5

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide (PubChem CID 122190112) has the molecular formula C33H39NO and a molecular weight of 465.68 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide
PubChem CID122190112
Molecular FormulaC33H39NO
Molecular Weight465.68 g/mol
Exact Mass465.30
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(-c4ccccc4)cc3)CCC[C@]21C
InChIInChI=1S/C33H39NO/c1-23(2)27-15-17-29-28(21-27)16-18-30-32(3,19-8-20-33(29,30)4)22-34-31(35)26-13-11-25(12-14-26)24-9-6-5-7-10-24/h5-7,9-15,17,21,23,30H,8,16,18-20,22H2,1-4H3,(H,34,35)/t30-,32-,33+/m0/s1
InChIKeyAYHGBSJOWQJMPY-FLPLPDKSSA-N
XLogP7.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide (CID 122190112) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(-c4ccccc4)cc3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide?
The InChIKey is AYHGBSJOWQJMPY-FLPLPDKSSA-N. The full InChI is InChI=1S/C33H39NO/c1-23(2)27-15-17-29-28(21-27)16-18-30-32(3,19-8-20-33(29,30)4)22-34-31(35)26-13-11-25(12-14-26)24-9-6-5-7-10-24/h5-7,9-15,17,21,23,30H,8,16,18-20,22H2,1-4H3,(H,34,35)/t30-,32-,33+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide has a molecular weight of 465.68 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 122190112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).