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

C33H39NO — CID 41145069

IUPACN-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide
SMILESCC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2
InChIInChI=1S/C33H39NO/c1-23(2)26-16-15-25-17-18-30-32(3,19-10-20-33(30,4)29(25)21-26)22-34-31(35)28-14-9-8-13-27(28)24-11-6-5-7-12-24/h5-9,11-16,21,23,30H,10,17-20,22H2,1-4H3,(H,34,35)/t30-,32+,33-/m0/s1
InChIKeyZNZBVPWKVSFDBC-SIABPNFTSA-N
MW465.68 g/mol
LogP7.92
Rot. Bonds5

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

N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide (PubChem CID 41145069) has the molecular formula C33H39NO and a molecular weight of 465.68 g/mol. Its IUPAC name is N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide
PubChem CID41145069
Molecular FormulaC33H39NO
Molecular Weight465.68 g/mol
Exact Mass465.30
IUPAC NameN-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide
SMILESCC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2
InChIInChI=1S/C33H39NO/c1-23(2)26-16-15-25-17-18-30-32(3,19-10-20-33(30,4)29(25)21-26)22-34-31(35)28-14-9-8-13-27(28)24-11-6-5-7-12-24/h5-9,11-16,21,23,30H,10,17-20,22H2,1-4H3,(H,34,35)/t30-,32+,33-/m0/s1
InChIKeyZNZBVPWKVSFDBC-SIABPNFTSA-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-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide?
The IUPAC name of N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide (CID 41145069) is N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide.
What is the SMILES notation for N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide?
The canonical SMILES for N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide is CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2.
What is the InChIKey of N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide?
The InChIKey is ZNZBVPWKVSFDBC-SIABPNFTSA-N. The full InChI is InChI=1S/C33H39NO/c1-23(2)26-16-15-25-17-18-30-32(3,19-10-20-33(30,4)29(25)21-26)22-34-31(35)28-14-9-8-13-27(28)24-11-6-5-7-12-24/h5-9,11-16,21,23,30H,10,17-20,22H2,1-4H3,(H,34,35)/t30-,32+,33-/m0/s1.
What are the key properties of N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide?
N-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-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-[[(1S,4aR,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-phenylbenzamide is sourced from PubChem (CID 41145069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).