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]butanoate

C25H39NO3 — CID 134156691

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]butanoate
SMILESCC[C@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC
InChIInChI=1S/C25H39NO3/c1-7-20(22(27)29-6)26-23(28)25(5)14-8-13-24(4)19-11-9-17(16(2)3)15-18(19)10-12-21(24)25/h10,15-16,19-21H,7-9,11-14H2,1-6H3,(H,26,28)/t19-,20-,21+,24+,25+/m0/s1
InChIKeyAKNOEXAREHEGQT-IRZMIGAXSA-N
MW401.59 g/mol
LogP5.19
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]butanoate

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]butanoate (PubChem CID 134156691) 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)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]butanoate.

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]butanoate
PubChem CID134156691
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
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]butanoate
SMILESCC[C@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12)C(=O)OC
InChIInChI=1S/C25H39NO3/c1-7-20(22(27)29-6)26-23(28)25(5)14-8-13-24(4)19-11-9-17(16(2)3)15-18(19)10-12-21(24)25/h10,15-16,19-21H,7-9,11-14H2,1-6H3,(H,26,28)/t19-,20-,21+,24+,25+/m0/s1
InChIKeyAKNOEXAREHEGQT-IRZMIGAXSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.19
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]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butanoate?
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]butanoate (CID 134156691) 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]butanoate.
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]butanoate?
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]butanoate is CC[C@H](NC(=O)[C@]1(C)CCC[C@@]2(C)[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)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]butanoate?
The InChIKey is AKNOEXAREHEGQT-IRZMIGAXSA-N. The full InChI is InChI=1S/C25H39NO3/c1-7-20(22(27)29-6)26-23(28)25(5)14-8-13-24(4)19-11-9-17(16(2)3)15-18(19)10-12-21(24)25/h10,15-16,19-21H,7-9,11-14H2,1-6H3,(H,26,28)/t19-,20-,21+,24+,25+/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]butanoate?
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]butanoate has a molecular weight of 401.59 g/mol, XLogP of 5.19, 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]butanoate is sourced from PubChem (CID 134156691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).