ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate

C25H39NO4 — CID 44592777

IUPACethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C25H39NO4/c1-6-30-22(28)20(15-27)26-23(29)25(5)13-7-12-24(4)19-10-8-17(16(2)3)14-18(19)9-11-21(24)25/h9,14,16,19-21,27H,6-8,10-13,15H2,1-5H3,(H,26,29)/t19-,20?,21?,24-,25+/m1/s1
InChIKeyMVIDEWQCLWCLHW-CZZLWMTQSA-N
MW417.59 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate

ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 44592777) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
PubChem CID44592777
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Nameethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C25H39NO4/c1-6-30-22(28)20(15-27)26-23(29)25(5)13-7-12-24(4)19-10-8-17(16(2)3)14-18(19)9-11-21(24)25/h9,14,16,19-21,27H,6-8,10-13,15H2,1-5H3,(H,26,29)/t19-,20?,21?,24-,25+/m1/s1
InChIKeyMVIDEWQCLWCLHW-CZZLWMTQSA-N
XLogP4.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate 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 ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate (CID 44592777) is ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate is CCOC(=O)C(CO)NC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is MVIDEWQCLWCLHW-CZZLWMTQSA-N. The full InChI is InChI=1S/C25H39NO4/c1-6-30-22(28)20(15-27)26-23(29)25(5)13-7-12-24(4)19-10-8-17(16(2)3)14-18(19)9-11-21(24)25/h9,14,16,19-21,27H,6-8,10-13,15H2,1-5H3,(H,26,29)/t19-,20?,21?,24-,25+/m1/s1.
What are the key properties of ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate?
ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 417.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 44592777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).