methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate

C23H35NO3 — CID 134152370

IUPACmethyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-15(2)16-7-9-18-17(13-16)8-10-19-22(18,3)11-6-12-23(19,4)21(26)24-14-20(25)27-5/h8,13,15,18-19H,6-7,9-12,14H2,1-5H3,(H,24,26)/t18-,19+,22+,23+/m0/s1
InChIKeyHORUNCKYIQIAPV-TWRVUUBYSA-N
MW373.54 g/mol
LogP4.41
Rot. Bonds4

About methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate

methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate (PubChem CID 134152370) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate
PubChem CID134152370
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namemethyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-15(2)16-7-9-18-17(13-16)8-10-19-22(18,3)11-6-12-23(19,4)21(26)24-14-20(25)27-5/h8,13,15,18-19H,6-7,9-12,14H2,1-5H3,(H,24,26)/t18-,19+,22+,23+/m0/s1
InChIKeyHORUNCKYIQIAPV-TWRVUUBYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate (CID 134152370) is methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12.
What is the InChIKey of methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate?
The InChIKey is HORUNCKYIQIAPV-TWRVUUBYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-15(2)16-7-9-18-17(13-16)8-10-19-22(18,3)11-6-12-23(19,4)21(26)24-14-20(25)27-5/h8,13,15,18-19H,6-7,9-12,14H2,1-5H3,(H,24,26)/t18-,19+,22+,23+/m0/s1.
What are the key properties of methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate?
methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate has a molecular weight of 373.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]acetate is sourced from PubChem (CID 134152370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).