methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate

C28H39NO3 — CID 70636169

IUPACmethyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)cc1
InChIInChI=1S/C28H39NO3/c1-18(2)20-9-13-23-21(17-20)10-14-24-27(23,3)15-6-16-28(24,4)26(31)29-22-11-7-19(8-12-22)25(30)32-5/h7-8,10-12,18,20,23-24H,6,9,13-17H2,1-5H3,(H,29,31)/t20?,23-,24+,27+,28+/m0/s1
InChIKeySLTKTCAURKORQE-ITCSJXRFSA-N
MW437.62 g/mol
LogP6.63
Rot. Bonds4

About methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate

methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate (PubChem CID 70636169) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
PubChem CID70636169
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Namemethyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)cc1
InChIInChI=1S/C28H39NO3/c1-18(2)20-9-13-23-21(17-20)10-14-24-27(23,3)15-6-16-28(24,4)26(31)29-22-11-7-19(8-12-22)25(30)32-5/h7-8,10-12,18,20,23-24H,6,9,13-17H2,1-5H3,(H,29,31)/t20?,23-,24+,27+,28+/m0/s1
InChIKeySLTKTCAURKORQE-ITCSJXRFSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70636301
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70593704
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
methyl 4-[[1-(2-methoxyphenyl)cyclobutanecarbonyl]amino]benzoate
CID 110439045
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
methyl 4-(1-cyclopropylpropylamino)benzoate
CID 64917542
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
CID 142560538
methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
CID 5315016
2-bromo-1-methyl-N-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 70610859

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate (CID 70636169) is methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)cc1.
What is the InChIKey of methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate?
The InChIKey is SLTKTCAURKORQE-ITCSJXRFSA-N. The full InChI is InChI=1S/C28H39NO3/c1-18(2)20-9-13-23-21(17-20)10-14-24-27(23,3)15-6-16-28(24,4)26(31)29-22-11-7-19(8-12-22)25(30)32-5/h7-8,10-12,18,20,23-24H,6,9,13-17H2,1-5H3,(H,29,31)/t20?,23-,24+,27+,28+/m0/s1.
What are the key properties of methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate?
methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate has a molecular weight of 437.62 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 70636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).