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

C24H37NO — CID 127048548

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C24H37NO/c1-6-8-22(26)25-16-23(4)13-7-14-24(5)20-11-9-18(17(2)3)15-19(20)10-12-21(23)24/h9,11,15,17,21H,6-8,10,12-14,16H2,1-5H3,(H,25,26)/t21-,23-,24+/m0/s1
InChIKeyCDBWBPNYNQEJME-OEMFJLHTSA-N
MW355.57 g/mol
LogP5.74
Rot. Bonds5

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide (PubChem CID 127048548) has the molecular formula C24H37NO and a molecular weight of 355.57 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]butanamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide
PubChem CID127048548
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C24H37NO/c1-6-8-22(26)25-16-23(4)13-7-14-24(5)20-11-9-18(17(2)3)15-19(20)10-12-21(23)24/h9,11,15,17,21H,6-8,10,12-14,16H2,1-5H3,(H,25,26)/t21-,23-,24+/m0/s1
InChIKeyCDBWBPNYNQEJME-OEMFJLHTSA-N
XLogP5.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 55.74
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]butanamide 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]butanamide?
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]butanamide (CID 127048548) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide.
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]butanamide?
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]butanamide is CCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
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]butanamide?
The InChIKey is CDBWBPNYNQEJME-OEMFJLHTSA-N. The full InChI is InChI=1S/C24H37NO/c1-6-8-22(26)25-16-23(4)13-7-14-24(5)20-11-9-18(17(2)3)15-19(20)10-12-21(23)24/h9,11,15,17,21H,6-8,10,12-14,16H2,1-5H3,(H,25,26)/t21-,23-,24+/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]butanamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide has a molecular weight of 355.57 g/mol, XLogP of 5.74, 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]butanamide is sourced from PubChem (CID 127048548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).