2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C23H35NO4 — CID 7143578

IUPAC2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1[C@H](O)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1
InChIInChI=1S/C23H35NO4/c1-15(16-7-5-4-6-8-16)24-21(28)13-17-18(26)9-10-19-22(17,2)12-11-20(27)23(19,3)14-25/h4-8,15,17-20,25-27H,9-14H2,1-3H3,(H,24,28)/t15-,17-,18-,19+,20-,22+,23+/m1/s1
InChIKeyOKOQZWLTLATVKR-JZMDSWKNSA-N
MW389.54 g/mol
LogP2.80
Rot. Bonds5

About 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 7143578) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID7143578
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1[C@H](O)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1
InChIInChI=1S/C23H35NO4/c1-15(16-7-5-4-6-8-16)24-21(28)13-17-18(26)9-10-19-22(17,2)12-11-20(27)23(19,3)14-25/h4-8,15,17-20,25-27H,9-14H2,1-3H3,(H,24,28)/t15-,17-,18-,19+,20-,22+,23+/m1/s1
InChIKeyOKOQZWLTLATVKR-JZMDSWKNSA-N
XLogP2.80
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 7143578) is 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1[C@H](O)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)c1ccccc1.
What is the InChIKey of 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is OKOQZWLTLATVKR-JZMDSWKNSA-N. The full InChI is InChI=1S/C23H35NO4/c1-15(16-7-5-4-6-8-16)24-21(28)13-17-18(26)9-10-19-22(17,2)12-11-20(27)23(19,3)14-25/h4-8,15,17-20,25-27H,9-14H2,1-3H3,(H,24,28)/t15-,17-,18-,19+,20-,22+,23+/m1/s1.
What are the key properties of 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 389.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4aS,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 7143578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).