methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate

C25H39NO3 — CID 155522919

About methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate

methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate (PubChem CID 155522919) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate
• PubChem CID: 155522919
• Molecular Formula: C25H39NO3
• Molecular Weight: 401.59 g/mol
• Exact Mass: 401.29
• IUPAC Name: methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate
• SMILES: CCC[C@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC
• InChI: InChI=1S/C25H39NO3/c1-6-8-22(23(27)29-5)26-24(28)25(4)14-7-9-20-19-12-10-17(16(2)3)15-18(19)11-13-21(20)25/h11,15-16,19-22H,6-10,12-14H2,1-5H3,(H,26,28)/t19-,20+,21+,22-,25+/m0/s1
• InChIKey: CONDFNSUWLGUCV-WUDUDLAESA-N
• XLogP: 5.19
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate?

The IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate (CID 155522919) is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate is CCC[C@H](NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate?

The InChIKey is CONDFNSUWLGUCV-WUDUDLAESA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-8-22(23(27)29-5)26-24(28)25(4)14-7-9-20-19-12-10-17(16(2)3)15-18(19)11-13-21(20)25/h11,15-16,19-22H,6-10,12-14H2,1-5H3,(H,26,28)/t19-,20+,21+,22-,25+/m0/s1.

What are the key properties of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate?

methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate has a molecular weight of 401.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]pentanoate is sourced from PubChem (CID 155522919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).