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

C26H41NO3 — CID 134135550

IUPACmethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C
InChIInChI=1S/C26H41NO3/c1-16(2)18-9-11-20-19(15-18)10-12-21-25(20,5)13-8-14-26(21,6)24(29)27-22(17(3)4)23(28)30-7/h10,15-17,20-22H,8-9,11-14H2,1-7H3,(H,27,29)/t20-,21+,22-,25+,26+/m0/s1
InChIKeyVVKSQPAXXVJEGL-HKXOYCPOSA-N
MW415.62 g/mol
LogP5.44
Rot. Bonds5

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

methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 134135550) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID134135550
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C
InChIInChI=1S/C26H41NO3/c1-16(2)18-9-11-20-19(15-18)10-12-21-25(20,5)13-8-14-26(21,6)24(29)27-22(17(3)4)23(28)30-7/h10,15-17,20-22H,8-9,11-14H2,1-7H3,(H,27,29)/t20-,21+,22-,25+,26+/m0/s1
InChIKeyVVKSQPAXXVJEGL-HKXOYCPOSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate (CID 134135550) is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is VVKSQPAXXVJEGL-HKXOYCPOSA-N. The full InChI is InChI=1S/C26H41NO3/c1-16(2)18-9-11-20-19(15-18)10-12-21-25(20,5)13-8-14-26(21,6)24(29)27-22(17(3)4)23(28)30-7/h10,15-17,20-22H,8-9,11-14H2,1-7H3,(H,27,29)/t20-,21+,22-,25+,26+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 415.62 g/mol, XLogP of 5.44, 5 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)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134135550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).