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

C27H41NO — CID 122190109

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)CC3CCCC3)CCC[C@]21C
InChIInChI=1S/C27H41NO/c1-19(2)21-10-12-23-22(17-21)11-13-24-26(3,14-7-15-27(23,24)4)18-28-25(29)16-20-8-5-6-9-20/h10,12,17,19-20,24H,5-9,11,13-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/m0/s1
InChIKeySPXIIKWDSQIKKB-DOEKTCAHSA-N
MW395.63 g/mol
LogP6.52
Rot. Bonds5

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide (PubChem CID 122190109) has the molecular formula C27H41NO and a molecular weight of 395.63 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]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide
PubChem CID122190109
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)CC3CCCC3)CCC[C@]21C
InChIInChI=1S/C27H41NO/c1-19(2)21-10-12-23-22(17-21)11-13-24-26(3,14-7-15-27(23,24)4)18-28-25(29)16-20-8-5-6-9-20/h10,12,17,19-20,24H,5-9,11,13-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/m0/s1
InChIKeySPXIIKWDSQIKKB-DOEKTCAHSA-N
XLogP6.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.52
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]-2-cyclopentylacetamide 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]-2-cyclopentylacetamide?
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]-2-cyclopentylacetamide (CID 122190109) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide.
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]-2-cyclopentylacetamide?
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]-2-cyclopentylacetamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)CC3CCCC3)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]-2-cyclopentylacetamide?
The InChIKey is SPXIIKWDSQIKKB-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H41NO/c1-19(2)21-10-12-23-22(17-21)11-13-24-26(3,14-7-15-27(23,24)4)18-28-25(29)16-20-8-5-6-9-20/h10,12,17,19-20,24H,5-9,11,13-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/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]-2-cyclopentylacetamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2-cyclopentylacetamide has a molecular weight of 395.63 g/mol, XLogP of 6.52, 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]-2-cyclopentylacetamide is sourced from PubChem (CID 122190109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).